Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:14 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032845

Secondary Accession Numbers

HMDB32845

Metabolite Identification

Common Name

2-[Methyl(3-phenylpropanoyl)amino]benzoic acid

Description

2-[Methyl(3-phenylpropanoyl)amino]benzoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid.

Structure

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

HMDB0032845
     RDKit          3D
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.9462   -1.6211   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.6034   -1.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -0.3222   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.9691   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6160    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    1.4170    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.6455    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.4309   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -0.2849   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.8136    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.5964    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    0.1225    2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.1053   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    1.4195   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    2.1634   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    1.6363   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.3631   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -0.3950   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -1.7132    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -2.1548    0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.5103    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.7482   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.5925   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2253   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    1.3157    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    0.0398    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    2.1045    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    2.1357    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    0.8578   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805   -0.4306   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -1.3907    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -1.0219    3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.2719    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.8123   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    3.1719   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    2.2565   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.0427    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.8960    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12  7  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
M  END


  Mrv0541 05061306452D          

 21 22  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032845

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO3/c1-18(15-10-6-5-9-14(15)17(20)21)16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)

> <INCHI_KEY>
APLMLPAZZRMWPT-UHFFFAOYSA-N

> <FORMULA>
C17H17NO3

> <MOLECULAR_WEIGHT>
283.3218

> <EXACT_MASS>
283.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.221631070904316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(N-methyl-3-phenylpropanamido)benzoic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.011513644666667

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528812724207187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627558692792062

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
80.61599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(N-methyl-3-phenylpropanamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032845
     RDKit          3D
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.9462   -1.6211   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.6034   -1.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -0.3222   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.9691   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6160    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    1.4170    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.6455    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.4309   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -0.2849   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.8136    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.5964    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    0.1225    2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.1053   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    1.4195   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    2.1634   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    1.6363   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.3631   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -0.3950   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -1.7132    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -2.1548    0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.5103    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.7482   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.5925   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2253   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    1.3157    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    0.0398    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    2.1045    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    2.1357    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    0.8578   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805   -0.4306   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -1.3907    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -1.0219    3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.2719    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.8123   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    3.1719   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    2.2565   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.0427    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.8960    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12  7  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   15                                                       
CONECT   11   12   13                                                       
CONECT   12   11   16                                                       
CONECT   13    7    8   11                                                  
CONECT   14    9   15   17                                                  
CONECT   15   10   14   18                                                  
CONECT   16   12   18   19                                                  
CONECT   17   14   20   21                                                  
CONECT   18    1   15   16                                                  
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0032845
HETATM    1  C1  UNL     1      -0.946  -1.621  -2.139  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.973  -0.603  -1.098  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.206  -0.322  -0.341  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.248  -0.969  -0.698  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.287   0.616   0.772  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.546   1.417   0.880  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.793   0.645   1.005  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.552   0.431  -0.148  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.721  -0.285  -0.100  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.180  -0.814   1.092  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.427  -0.596   2.221  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.250   0.123   2.184  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.176   0.105  -0.896  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.267   1.419  -1.391  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.412   2.163  -1.260  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.518   1.636  -0.631  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.451   0.363  -0.143  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.271  -0.395  -0.281  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.293  -1.713   0.296  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.322  -2.155   0.836  1.00  0.00           O  
HETATM   21  O3  UNL     1      -2.178  -2.510   0.260  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.963  -1.748  -2.551  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.581  -2.593  -1.822  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.341  -1.225  -3.016  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.593   1.316   0.800  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.205   0.040   1.727  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.483   2.105   1.768  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.639   2.136   0.017  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.186   0.858  -1.065  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.280  -0.431  -1.011  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.125  -1.391   1.125  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.803  -1.022   3.161  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.685   0.272   3.097  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.383   1.812  -1.878  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.481   3.172  -1.636  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.421   2.257  -0.546  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.332  -0.043   0.344  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.715  -2.896   1.065  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   13
CONECT    3    4    4    5
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   33
CONECT   13   14   14   18
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   38
END

HMDB0032845
     RDKit          3D
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.9462   -1.6211   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.6034   -1.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -0.3222   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.9691   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6160    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    1.4170    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.6455    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.4309   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -0.2849   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.8136    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.5964    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    0.1225    2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.1053   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    1.4195   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    2.1634   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    1.6363   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.3631   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -0.3950   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -1.7132    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -2.1548    0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.5103    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.7482   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.5925   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2253   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    1.3157    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    0.0398    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    2.1045    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    2.1357    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    0.8578   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805   -0.4306   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -1.3907    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -1.0219    3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.2719    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.8123   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    3.1719   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213    2.2565   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.0427    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.8960    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12  7  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[Methyl(3-phenylpropanoyl)amino]benzoate	Generator
2-(Methyl-(3-phenylpropanoyl)amino)benzoic acid	HMDB
2-(N-Methyl-3-phenylpropanamido)benzoate	Generator
Methyl N-(3-phenylpropanoyl)anthranilic acid	Generator

Chemical Formula

C₁₇H₁₇NO₃

Average Molecular Weight

283.3218

Monoisotopic Molecular Weight

283.120843415

IUPAC Name

2-(N-methyl-3-phenylpropanamido)benzoic acid

Traditional Name

2-(N-methyl-3-phenylpropanamido)benzoic acid

CAS Registry Number

Not Available

SMILES

CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C17H17NO3/c1-18(15-10-6-5-9-14(15)17(20)21)16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)

InChI Key

APLMLPAZZRMWPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032845)

Cellular substructure

Membrane (HMDB: HMDB0032845)

Source

Exogenous

Food

Food (HMDB: HMDB0032845)

Not Available

Nutrient (HMDB: HMDB0032845)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	107 °C	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
Water Solubility	0.068 g/L	ALOGPS
logP	2.88	ALOGPS
logP	3.01	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.62 m³·mol⁻¹	ChemAxon
Polarizability	30.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	165.024	31661259
DarkChem	[M-H]-	166.831	31661259
DeepCCS	[M+H]+	164.209	30932474
DeepCCS	[M-H]-	161.82	30932474
DeepCCS	[M-2H]-	194.706	30932474
DeepCCS	[M+Na]+	170.271	30932474
AllCCS	[M+H]+	167.3	32859911
AllCCS	[M+H-H2O]+	163.7	32859911
AllCCS	[M+NH4]+	170.7	32859911
AllCCS	[M+Na]+	171.6	32859911
AllCCS	[M-H]-	169.9	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	169.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid	CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O	3672.1	Standard polar	33892256
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid	CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O	2455.5	Standard non polar	33892256
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid	CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O	2409.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid,1TMS,isomer #1	CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(=O)O[Si](C)(C)C	2427.9	Semi standard non polar	33892256
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid,1TBDMS,isomer #1	CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	2678.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9x-4930000000-5adc2420c1af337282e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0ac3-9682000000-a6dccb29d8fcf7a56c72	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-[Methyl(3-phenylpropanoyl)amino]benzoic acid 10V, Positive-QTOF	splash10-00lr-0390000000-77224f7e1f63664e4605	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 20V, Positive-QTOF	splash10-053r-0950000000-2d3fb4238e3bb4bea45f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 40V, Positive-QTOF	splash10-0a59-3900000000-75b2c42089a4797c2ef0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 10V, Negative-QTOF	splash10-0019-0090000000-a9e96e56153c0aab5ba7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 20V, Negative-QTOF	splash10-000i-0490000000-9ddc9137225ea9fd6b6c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 40V, Negative-QTOF	splash10-0pc0-1910000000-96d1d9bd1bf2f08af741	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 10V, Positive-QTOF	splash10-00lr-2980000000-8401138a27b25a849621	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 20V, Positive-QTOF	splash10-00lr-1930000000-cfbe5e60144cf0143e89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 40V, Positive-QTOF	splash10-0a4i-1900000000-fe480ab982abb9a11a74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 10V, Negative-QTOF	splash10-001i-0190000000-f1d3bcebb51d3dc423b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 20V, Negative-QTOF	splash10-0080-0590000000-ee64bf11156b5b54505c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 40V, Negative-QTOF	splash10-0ke9-6950000000-2fd03b59392059c18636	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB010822

KNApSAcK ID

Not Available

Chemspider ID

8716332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10540941

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid (HMDB0032845)

MOL for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D MOL for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D SDF for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D-SDF for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

PDB for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D PDB for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

SMILES for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

INCHI for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

Structure for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D Structure for HMDB0032845 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra