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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:15:15 UTC

Update Date

2023-02-21 17:25:13 UTC

HMDB ID

HMDB0036195

Secondary Accession Numbers

HMDB36195

Metabolite Identification

Common Name

N,2,3-Trimethyl-2-(1-methylethyl)butanamide

Description

N,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

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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Isopropyl-N,2,3-trimethylbutanamide	HMDB
2-Isopropyl-N,2,3-trimethylbutyramide	HMDB
FEMA 3804	HMDB
Methyl diisopropyl propionamide	HMDB
N,2,3-Trimethyl-2-(1-methylethyl)-butanamide	HMDB
N,2,3-Trimethyl-2-(1-methylethyl)butanamide, 9ci	HMDB
N,2,3-Trimethyl-2-isopropylbutanamide	HMDB
Trimethyl isopropyl butanamide	HMDB

Chemical Formula

C₁₀H₂₁NO

Average Molecular Weight

171.2798

Monoisotopic Molecular Weight

171.162314299

IUPAC Name

N,2,3-trimethyl-2-(propan-2-yl)butanamide

Traditional Name

trimethyl isopropyl butanamide

CAS Registry Number

51115-67-4

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 Key

RWAXQWRDVUOOGG-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036195)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036195)

Source

Endogenous

Endogenous (HMDB: HMDB0036195)

Animal

Animal (HMDB: HMDB0036195)

Exogenous

Food

Food (HMDB: HMDB0036195)

Exogenous (HMDB: HMDB0036195)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036195)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036195)

Lipid metabolism pathway (HMDB: HMDB0036195)

Biochemical process

Lipid transport (HMDB: HMDB0036195)

Role

Biological role

Energy source (HMDB: HMDB0036195)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036195)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	56 - 64 °C	Not Available
Boiling Point	233.00 to 234.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	459.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.301 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.08 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.46	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	16.63	ChemAxon
pKa (Strongest Basic)	0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.36 m³·mol⁻¹	ChemAxon
Polarizability	20.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.827	31661259
DarkChem	[M-H]-	136.623	31661259
DeepCCS	[M+H]+	145.915	30932474
DeepCCS	[M-H]-	143.442	30932474
DeepCCS	[M-2H]-	178.832	30932474
DeepCCS	[M+Na]+	153.872	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	135.6	32859911
AllCCS	[M+NH4]+	142.6	32859911
AllCCS	[M+Na]+	143.6	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	145.4	32859911
AllCCS	[M+HCOO]-	147.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,2,3-Trimethyl-2-(1-methylethyl)butanamide	CNC(=O)C(C)(C(C)C)C(C)C	1575.4	Standard polar	33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide	CNC(=O)C(C)(C(C)C)C(C)C	1261.6	Standard non polar	33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide	CNC(=O)C(C)(C(C)C)C(C)C	1285.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TMS,isomer #1	CC(C)C(C)(C(=O)N(C)[Si](C)(C)C)C(C)C	1314.7	Semi standard non polar	33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TMS,isomer #1	CC(C)C(C)(C(=O)N(C)[Si](C)(C)C)C(C)C	1321.1	Standard non polar	33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TBDMS,isomer #1	CC(C)C(C)(C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C	1517.2	Semi standard non polar	33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TBDMS,isomer #1	CC(C)C(C)(C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C	1522.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9800000000-c5b4234c60978dfd9470	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 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 - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Positive-QTOF	splash10-00di-0900000000-406ac618b7b4f86227a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Positive-QTOF	splash10-00ec-1900000000-f7f0f0eeb36185e94058	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Positive-QTOF	splash10-01ot-9700000000-dcc03aa20052dd26d497	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Negative-QTOF	splash10-00di-0900000000-9f6d12a281c8575463fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Negative-QTOF	splash10-00di-1900000000-aaaed34c69799a7451fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Negative-QTOF	splash10-08fv-9500000000-aa17d39bb16c54d03f00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Positive-QTOF	splash10-00di-5900000000-8bab6223028e44baac2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Positive-QTOF	splash10-022c-9800000000-6ccd57277bdb6070d508	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Positive-QTOF	splash10-01b9-9000000000-6f3c6b8832f85e602c21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Negative-QTOF	splash10-00di-0900000000-fb5835943e4df6e70f22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Negative-QTOF	splash10-03di-0900000000-7b6cb732e26938e78c83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Negative-QTOF	splash10-0a4i-9100000000-77edd9fb89f8bd318385	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB015050

KNApSAcK ID

Not Available

Chemspider ID

58789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65300

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1131231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra