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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:50:32 UTC

Update Date

2021-09-26 23:01:03 UTC

HMDB ID

HMDB0249912

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid

Description

2-({1-[(2-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}amino)-4-phenylbutanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 2-({1-[(2-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}amino)-4-phenylbutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[(2s)-1-[[(2s)-2-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108502D          

 30 31  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END

HMDB0249912
     RDKit          3D
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]a...
 56 57  0  0  0  0  0  0  0  0999 V2000
   -6.9937   -2.2689   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064   -2.2772   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -1.7060   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -2.8961   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -3.4350    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.9504    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.3454    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -0.4530    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.2294    1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    0.1908   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.3939   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.1086   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    3.1643   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    3.8496   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    3.4906   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    2.4412   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.7571   -2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.6229    0.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.4408    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.3387    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.7904   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.2222    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    1.1071    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.6318    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.7882    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708   -0.5519    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.0500    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    0.0970    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    1.3361    2.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.7020    3.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -2.3430   -2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -3.7895   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835   -4.1192    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -1.1431    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499   -2.5060    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.5496   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.4687   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.0843   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    2.1014   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    3.4744   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    4.6870   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    4.0230   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    2.1608   -4.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.9416   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.1636    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -1.1109    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -1.8721   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -2.2275    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -0.0927   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.6628   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    1.8461    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.6789    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    1.1585    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -1.2072    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -2.1146    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -1.4345    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
 17 12  1  0
 27 22  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
M  END


  Mrv1652309112108502D          

 30 31  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249912

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CNC(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)

> <INCHI_KEY>
QAQRHURCJWHRJU-UHFFFAOYSA-N

> <FORMULA>
C22H26N2O6

> <MOLECULAR_WEIGHT>
414.458

> <EXACT_MASS>
414.179086565

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.122871778969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[(2-carboxy-2-hydroxyethyl)carbamoyl]-2-phenylethyl}amino)-4-phenylbutanoic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.6654215328793425

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7940999355739375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0411250404947423

> <JCHEM_PKA_STRONGEST_BASIC>
7.900785521090519

> <JCHEM_POLAR_SURFACE_AREA>
135.96

> <JCHEM_REFRACTIVITY>
108.53049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[(2-carboxy-2-hydroxyethyl)carbamoyl]-2-phenylethyl}amino)-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249912
     RDKit          3D
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]a...
 56 57  0  0  0  0  0  0  0  0999 V2000
   -6.9937   -2.2689   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064   -2.2772   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -1.7060   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -2.8961   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -3.4350    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.9504    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.3454    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -0.4530    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.2294    1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    0.1908   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.3939   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.1086   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    3.1643   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    3.8496   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    3.4906   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    2.4412   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.7571   -2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.6229    0.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.4408    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.3387    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.7904   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.2222    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    1.1071    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.6318    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.7882    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708   -0.5519    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.0500    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    0.0970    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    1.3361    2.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.7020    3.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -2.3430   -2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -3.7895   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835   -4.1192    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -1.1431    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499   -2.5060    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.5496   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.4687   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.0843   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    2.1014   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    3.4744   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    4.6870   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    4.0230   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    2.1608   -4.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.9416   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.1636    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -1.1109    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -1.8721   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -2.2275    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -0.0927   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.6628   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    1.8461    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.6789    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    1.1585    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -1.2072    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -2.1146    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -1.4345    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
 17 12  1  0
 27 22  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       8.002  -6.160   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0249912
HETATM    1  O1  UNL     1      -6.994  -2.269  -1.304  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.706  -2.277  -1.237  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.976  -1.706  -2.259  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.081  -2.896  -0.073  1.00  0.00           C  
HETATM    5  O3  UNL     1      -6.081  -3.435   0.773  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.296  -1.950   0.808  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.213  -1.345   0.032  1.00  0.00           N  
HETATM    8  C4  UNL     1      -2.297  -0.453   0.639  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.459  -0.229   1.863  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.210   0.191  -0.073  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.787   1.394  -0.843  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.728   2.109  -1.586  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.039   3.164  -1.031  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.954   3.850  -1.674  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.312   3.491  -2.949  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.651   2.441  -3.546  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.367   1.757  -2.858  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.109   0.623   0.748  1.00  0.00           N  
HETATM   19  C13 UNL     1       0.589  -0.441   1.399  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.235  -1.339   0.421  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.250  -0.790  -0.509  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.460  -0.222   0.109  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.584   1.107   0.402  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.735   1.632   1.002  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.780   0.788   1.308  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.671  -0.552   1.019  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.525  -1.050   0.427  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.440   0.097   2.471  1.00  0.00           C  
HETATM   29  O5  UNL     1       1.452   1.336   2.770  1.00  0.00           O  
HETATM   30  O6  UNL     1       2.290  -0.702   3.233  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.438  -2.343  -2.853  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.451  -3.790  -0.341  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.584  -4.119   0.289  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.040  -1.143   1.091  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.950  -2.506   1.690  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.075  -1.550  -0.976  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.799  -0.469  -0.854  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.625   1.084  -1.492  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.228   2.101  -0.085  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.310   3.474  -0.004  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.476   4.687  -1.182  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.109   4.023  -3.492  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.936   2.161  -4.560  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.844   0.942  -3.391  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.586   1.164   0.211  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.153  -1.111   1.957  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.421  -1.872  -0.158  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.742  -2.227   0.945  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.821  -0.093  -1.274  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.599  -1.663  -1.147  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.824   1.846   0.199  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.837   2.679   1.238  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.695   1.158   1.776  1.00  0.00           H  
HETATM   54  H24 UNL     1       6.493  -1.207   1.263  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.516  -2.115   0.229  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.855  -1.434   2.777  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5    6   32
CONECT    5   33
CONECT    6    7   34   35
CONECT    7    8   36
CONECT    8    9    9   10
CONECT   10   11   18   37
CONECT   11   12   38   39
CONECT   12   13   13   17
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   44
CONECT   18   19   45
CONECT   19   20   28   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   23   27
CONECT   23   24   51
CONECT   24   25   25   52
CONECT   25   26   53
CONECT   26   27   27   54
CONECT   27   55
CONECT   28   29   29   30
CONECT   30   56
END

HMDB0249912
     RDKit          3D
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]a...
 56 57  0  0  0  0  0  0  0  0999 V2000
   -6.9937   -2.2689   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064   -2.2772   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -1.7060   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -2.8961   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -3.4350    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.9504    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.3454    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -0.4530    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.2294    1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    0.1908   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.3939   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.1086   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    3.1643   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    3.8496   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    3.4906   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    2.4412   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.7571   -2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.6229    0.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.4408    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.3387    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.7904   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.2222    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    1.1071    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.6318    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.7882    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708   -0.5519    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.0500    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    0.0970    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    1.3361    2.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.7020    3.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -2.3430   -2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -3.7895   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835   -4.1192    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -1.1431    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499   -2.5060    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.5496   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.4687   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.0843   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    2.1014   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    3.4744   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    4.6870   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    4.0230   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    2.1608   -4.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.9416   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    1.1636    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -1.1109    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -1.8721   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -2.2275    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -0.0927   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.6628   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    1.8461    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.6789    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    1.1585    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -1.2072    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -2.1146    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -1.4345    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
 17 12  1  0
 27 22  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({1-[(2-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}amino)-4-phenylbutanoate	Generator
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoate	Generator

Chemical Formula

C₂₂H₂₆N₂O₆

Average Molecular Weight

414.458

Monoisotopic Molecular Weight

414.179086565

IUPAC Name

2-({1-[(2-carboxy-2-hydroxyethyl)carbamoyl]-2-phenylethyl}amino)-4-phenylbutanoic acid

Traditional Name

2-({1-[(2-carboxy-2-hydroxyethyl)carbamoyl]-2-phenylethyl}amino)-4-phenylbutanoic acid

CAS Registry Number

Not Available

SMILES

OC(CNC(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)

InChI Key

QAQRHURCJWHRJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid
Aralkylamine
Fatty acyl
Benzenoid
Monosaccharide
Hydroxy acid
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha-hydroxy acid
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.18	ALOGPS
logP	-0.67	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	108.53 m³·mol⁻¹	ChemAxon
Polarizability	43.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.545	30932474
DeepCCS	[M-H]-	191.188	30932474
DeepCCS	[M-2H]-	225.409	30932474
DeepCCS	[M+Na]+	201.401	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	196.1	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CNC(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O	3428.4	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CNC(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O	3108.9	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CNC(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O	4866.0	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)NCC(O[Si](C)(C)C)C(=O)O	3347.1	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)NCC(O[Si](C)(C)C)C(=O)O	3174.9	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)NCC(O[Si](C)(C)C)C(=O)O	4479.2	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)C(=O)O	3404.7	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)C(=O)O	3249.7	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)C(=O)O	4593.7	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(O)CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3339.8	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(O)CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3173.4	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(O)CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4581.8	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3338.5	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3238.0	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4217.9	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	3364.9	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	3234.3	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	4243.1	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3405.3	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3308.1	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4370.8	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3354.8	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3260.7	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4321.6	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3277.5	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3245.6	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3976.2	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3313.4	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3259.7	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3930.2	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3376.7	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3302.9	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4067.5	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3384.3	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3313.7	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4076.5	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3301.2	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3280.8	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4036.0	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3359.5	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3334.9	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3828.9	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCC1=CC=CC=C1)C(=O)O)C(CC1=CC=CC=C1)C(=O)NCC(O)C(=O)O	3740.7	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCC1=CC=CC=C1)C(=O)O)C(CC1=CC=CC=C1)C(=O)NCC(O)C(=O)O	3405.1	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCC1=CC=CC=C1)C(=O)O)C(CC1=CC=CC=C1)C(=O)NCC(O)C(=O)O	4983.9	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3839.0	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3590.0	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4599.6	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4006.8	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3784.5	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4377.5	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4101.7	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3823.9	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4479.1	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3930.7	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3766.9	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)NC(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4321.8	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4067.9	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3799.6	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4433.6	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4134.7	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3925.4	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CNC(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4171.6	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4098.0	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3949.4	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4142.9	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4227.4	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3971.5	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC1=CC=CC=C1)N(C(CC1=CC=CC=C1)C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4264.0	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4245.3	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3985.9	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4272.5	Standard polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4160.5	Semi standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3976.9	Standard non polar	33892256
2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)CN(C(=O)C(CC1=CC=CC=C1)N(C(CCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4239.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-4089000000-1a7f898fece956f501b8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid 10V, Positive-QTOF	splash10-014i-0116900000-6e2ef3e3e665767a5584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid 20V, Positive-QTOF	splash10-00m0-1694100000-e5723f70b7ce939f96e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid 40V, Positive-QTOF	splash10-01b9-2910000000-2fbdc66eb350279519c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid 10V, Negative-QTOF	splash10-02t9-0009400000-3e58bd82ec2bfbc294a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid 20V, Negative-QTOF	splash10-02e9-1139100000-4b86fd9805c6fa0e883b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid 40V, Negative-QTOF	splash10-0f6x-4910000000-2ec3d9f9d4d625dca8ca	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11591186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14523450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid (HMDB0249912)

MOL for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

3D MOL for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

3D SDF for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

3D-SDF for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

PDB for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

3D PDB for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

SMILES for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

INCHI for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

Structure for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

3D Structure for HMDB0249912 (2-[[(2S)-1-[[(2S)-2-Carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra