Hmdb loader

Showing metabocard for N,2,3-Trimethyl-2-(1-methylethyl)butanamide (HMDB0036195)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:15 UTC
Update Date2023-02-21 17:25:13 UTC
HMDB IDHMDB0036195
Secondary Accession Numbers
  • HMDB36195
Metabolite Identification
Common NameN,2,3-Trimethyl-2-(1-methylethyl)butanamide
DescriptionN,2,3-Trimethyl-2-(1-methylethyl)butanamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, N,2,3-trimethyl-2-(1-methylethyl)butanamide is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on N,2,3-Trimethyl-2-(1-methylethyl)butanamide.
Structure
Data?1677000313
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036195 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)


  Mrv0541 02241216092D          

 12 11  0  0  0  0            999 V2000
   -0.0962    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036195 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)

HMDB0036195
     RDKit          3D
N,2,3-Trimethyl-2-(1-methylethyl)butanamide
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.3216   -0.0908   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    0.1789   -1.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.2774   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.9349    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.0635   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.2838   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.3191    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    2.3048   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    1.6064    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -1.1192    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.0848    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -2.4841    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.3592   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.1827   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.3819   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.7049   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.3642   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    0.1394   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    0.1678   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.6045    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.0705   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    2.4468   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    3.3024   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.8915    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    1.6605    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.6520    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.0377    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.0901    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -1.7134    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -1.5279    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.8866   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -3.1998    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.4495   -0.4509 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

3D SDF for HMDB0036195 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)


  Mrv0541 02241216092D          

 12 11  0  0  0  0            999 V2000
   -0.0962    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036195

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C(C)(C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)

> <INCHI_KEY>
RWAXQWRDVUOOGG-UHFFFAOYSA-N

> <FORMULA>
C10H21NO

> <MOLECULAR_WEIGHT>
171.2798

> <EXACT_MASS>
171.162314299

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.725560005366003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,2,3-trimethyl-2-(propan-2-yl)butanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.4560996876666663

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.62992447831836

> <JCHEM_PKA_STRONGEST_BASIC>
0.3362911605159338

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
51.3642

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl isopropyl butanamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036195 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)

HMDB0036195
     RDKit          3D
N,2,3-Trimethyl-2-(1-methylethyl)butanamide
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.3216   -0.0908   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    0.1789   -1.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.2774   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.9349    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.0635   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.2838   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.3191    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    2.3048   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    1.6064    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -1.1192    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.0848    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -2.4841    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.3592   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.1827   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.3819   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.7049   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.3642   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    0.1394   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    0.1678   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.6045    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.0705   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    2.4468   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    3.3024   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.8915    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    1.6605    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.6520    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.0377    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.0901    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -1.7134    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -1.5279    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.8866   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -3.1998    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.4495   -0.4509 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

PDB for HMDB0036195 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.180   1.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.180   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.513   2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.155   2.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.719   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.488  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.488   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.360   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.180  -1.539   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.513  -2.309   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.155  -2.309   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.488  -1.539   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    8    9                                             
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0036195 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)

COMPND    HMDB0036195
HETATM    1  C1  UNL     1       3.322  -0.091  -1.158  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.912   0.179  -1.193  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.090  -0.277  -0.172  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.641  -0.935   0.768  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.379  -0.064  -0.077  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.054  -0.284  -1.420  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.604   1.319   0.379  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.014   2.305  -0.595  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.077   1.606   1.723  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.902  -1.119   0.870  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.358  -1.085   1.108  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.579  -2.484   0.278  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.880   0.359  -1.999  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.494  -1.183  -1.052  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.736   0.382  -0.228  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.538   0.705  -1.995  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.210  -1.364  -1.621  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.493   0.139  -2.257  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.059   0.168  -1.351  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.667   1.605   0.513  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.352   2.071  -1.616  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.076   2.447  -0.477  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.492   3.302  -0.344  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.216   0.891   2.495  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.166   1.661   1.555  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.249   2.652   1.989  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.321  -1.038   1.815  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.823  -0.090   1.128  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.956  -1.713   0.404  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.553  -1.528   2.128  1.00  0.00           H  
HETATM   31  H19 UNL     1      -1.485  -2.887  -0.263  1.00  0.00           H  
HETATM   32  H20 UNL     1      -0.405  -3.200   1.114  1.00  0.00           H  
HETATM   33  H21 UNL     1       0.239  -2.449  -0.451  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16
CONECT    3    4    4    5
CONECT    5    6    7   10
CONECT    6   17   18   19
CONECT    7    8    9   20
CONECT    8   21   22   23
CONECT    9   24   25   26
CONECT   10   11   12   27
CONECT   11   28   29   30
CONECT   12   31   32   33
END
Download

SMILES for HMDB0036195 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)

CNC(=O)C(C)(C(C)C)C(C)C
Download

INCHI for HMDB0036195 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)

InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Isopropyl-N,2,3-trimethylbutanamideHMDB
2-Isopropyl-N,2,3-trimethylbutyramideHMDB
FEMA 3804HMDB
Methyl diisopropyl propionamideHMDB
N,2,3-Trimethyl-2-(1-methylethyl)-butanamideHMDB
N,2,3-Trimethyl-2-(1-methylethyl)butanamide, 9ciHMDB
N,2,3-Trimethyl-2-isopropylbutanamideHMDB
Trimethyl isopropyl butanamideHMDB
Chemical FormulaC10H21NO
Average Molecular Weight171.2798
Monoisotopic Molecular Weight171.162314299
IUPAC NameN,2,3-trimethyl-2-(propan-2-yl)butanamide
Traditional Nametrimethyl isopropyl butanamide
CAS Registry Number51115-67-4
SMILES
CNC(=O)C(C)(C(C)C)C(C)C
InChI Identifier
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)
InChI KeyRWAXQWRDVUOOGG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 - 64 °CNot Available
Boiling Point233.00 to 234.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility459.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.301 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.08 g/LALOGPS
logP2.68ALOGPS
logP2.46ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.63ChemAxon
pKa (Strongest Basic)0.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.36 m³·mol⁻¹ChemAxon
Polarizability20.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.82731661259
DarkChem[M-H]-136.62331661259
DeepCCS[M+H]+145.91530932474
DeepCCS[M-H]-143.44230932474
DeepCCS[M-2H]-178.83230932474
DeepCCS[M+Na]+153.87230932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+142.632859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-145.432859911
AllCCS[M+HCOO]-147.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.66 minutes32390414
Predicted by Siyang on May 30, 202215.7297 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.56 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid23.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2160.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid508.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid183.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid286.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid131.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid649.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid736.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)68.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1166.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid472.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1516.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid359.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate320.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA376.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,2,3-Trimethyl-2-(1-methylethyl)butanamideCNC(=O)C(C)(C(C)C)C(C)C1575.4Standard polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamideCNC(=O)C(C)(C(C)C)C(C)C1261.6Standard non polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamideCNC(=O)C(C)(C(C)C)C(C)C1285.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TMS,isomer #1CC(C)C(C)(C(=O)N(C)[Si](C)(C)C)C(C)C1314.7Semi standard non polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TMS,isomer #1CC(C)C(C)(C(=O)N(C)[Si](C)(C)C)C(C)C1321.1Standard non polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TBDMS,isomer #1CC(C)C(C)(C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C1517.2Semi standard non polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TBDMS,isomer #1CC(C)C(C)(C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C1522.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9800000000-c5b4234c60978dfd94702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Positive-QTOFsplash10-00di-0900000000-406ac618b7b4f86227a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Positive-QTOFsplash10-00ec-1900000000-f7f0f0eeb36185e940582016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Positive-QTOFsplash10-01ot-9700000000-dcc03aa20052dd26d4972016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Negative-QTOFsplash10-00di-0900000000-9f6d12a281c8575463fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Negative-QTOFsplash10-00di-1900000000-aaaed34c69799a7451fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Negative-QTOFsplash10-08fv-9500000000-aa17d39bb16c54d03f002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Positive-QTOFsplash10-00di-5900000000-8bab6223028e44baac2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Positive-QTOFsplash10-022c-9800000000-6ccd57277bdb6070d5082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Positive-QTOFsplash10-01b9-9000000000-6f3c6b8832f85e602c212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Negative-QTOFsplash10-00di-0900000000-fb5835943e4df6e70f222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Negative-QTOFsplash10-03di-0900000000-7b6cb732e26938e78c832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Negative-QTOFsplash10-0a4i-9100000000-77edd9fb89f8bd3183852021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015050
KNApSAcK IDNot Available
Chemspider ID58789
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65300
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1131231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.