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Showing metabocard for 4-Acetamido-2-aminobutanoic acid (HMDB0031411)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:58 UTC
Update Date2023-02-21 17:20:31 UTC
HMDB IDHMDB0031411
Secondary Accession Numbers
  • HMDB31411
Metabolite Identification
Common Name4-Acetamido-2-aminobutanoic acid
Description4-Acetamido-2-aminobutanoic acid, also known as N-acetyl-L-2,4-diaminobutyrate or N-gamma-acetyldiaminobutyric acid, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 4-Acetamido-2-aminobutanoic acid exists in all living organisms, ranging from bacteria to humans. 4-Acetamido-2-aminobutanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 4-Acetamido-2-aminobutanoic acid.
Structure
Data?1677000031
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031411 (4-Acetamido-2-aminobutanoic acid)


  Mrv0541 03191306212D          

 11 10  0  0  0  0            999 V2000
   -4.0857    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    5.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    6.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2011    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    7.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    7.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    5.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  2  0  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
M  END
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3D MOL for HMDB0031411 (4-Acetamido-2-aminobutanoic acid)

HMDB0031411
     RDKit          3D
4-Acetamido-2-aminobutanoic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8968    0.5273    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.2227    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.4129    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.3795    0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -0.3459    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    0.5263   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -0.1053   -0.9891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7920    0.9100   -1.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.5219    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.0093    0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -1.4949    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    0.9832    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -0.1174    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.3513    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.3615   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -1.2449   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -0.7649    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.8619   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    1.4197   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -1.0184   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    1.1478   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.7134   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -1.3082    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  6
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0031411 (4-Acetamido-2-aminobutanoic acid)


  Mrv0541 03191306212D          

 11 10  0  0  0  0            999 V2000
   -4.0857    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    5.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    6.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2011    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    7.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    7.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    5.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  2  0  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031411

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
YLZRFVZUZIJABA-YFKPBYRVSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.999397136328248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-acetamidobutanoic acid

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.115585064887252

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840793497889415

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.259668390690315

> <JCHEM_PKA_STRONGEST_BASIC>
9.088717561186465

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
38.0077

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-gamma-acetyldiaminobutyrate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031411 (4-Acetamido-2-aminobutanoic acid)

HMDB0031411
     RDKit          3D
4-Acetamido-2-aminobutanoic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8968    0.5273    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.2227    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.4129    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.3795    0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -0.3459    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    0.5263   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -0.1053   -0.9891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7920    0.9100   -1.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.5219    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.0093    0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -1.4949    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    0.9832    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -0.1174    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.3513    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.3615   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -1.2449   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -0.7649    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.8619   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    1.4197   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -1.0184   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    1.1478   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.7134   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -1.3082    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  6
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0031411 (4-Acetamido-2-aminobutanoic acid)

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  C   UNK     0      -7.627  10.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.293  11.697   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.959  10.927   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.626  11.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.292  10.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.958  11.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.375  10.927   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.709  11.697   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.293  13.237   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.958  13.237   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.375   9.387   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031411 (4-Acetamido-2-aminobutanoic acid)

COMPND    HMDB0031411
HETATM    1  C1  UNL     1       3.897   0.527   1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.654  -0.223   0.873  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.572  -1.413   1.283  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.535   0.380   0.213  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.301  -0.346   0.002  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.672   0.526  -0.701  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.007  -0.105  -0.989  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.792   0.910  -1.673  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.745  -0.522   0.216  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.843   0.009   0.487  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.257  -1.495   1.072  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.890   0.983   2.084  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.796  -0.117   1.020  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.975   1.351   0.349  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.613   1.361  -0.121  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.556  -1.245  -0.631  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.049  -0.765   0.963  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.245   0.862  -1.644  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.862   1.420  -0.069  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.904  -1.018  -1.622  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.436   1.148  -2.607  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.815   0.713  -1.643  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.162  -1.308   2.061  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8    9   20
CONECT    8   21   22
CONECT    9   10   10   11
CONECT   11   23
END
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SMILES for HMDB0031411 (4-Acetamido-2-aminobutanoic acid)

CC(=O)NCC[C@H](N)C(O)=O
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INCHI for HMDB0031411 (4-Acetamido-2-aminobutanoic acid)

InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Acetyl-L-2,4-diaminobutanoateChEBI
N-Acetyl-L-2,4-diaminobutyrateChEBI
N-gamma-AcetyldiaminobutyrateChEBI
N4-Acetyl-L-2,4-diaminobutyrateKegg
N4-Acetyl-L-2,4-diaminobutanoateKegg
(2S)-4-Acetamido-2-aminobutanoateKegg
N-Acetyl-L-2,4-diaminobutanoic acidGenerator
N-Acetyl-L-2,4-diaminobutyric acidGenerator
N-g-AcetyldiaminobutyrateGenerator
N-g-Acetyldiaminobutyric acidGenerator
N-gamma-Acetyldiaminobutyric acidGenerator
N-Γ-acetyldiaminobutyrateGenerator
N-Γ-acetyldiaminobutyric acidGenerator
N4-Acetyl-L-2,4-diaminobutyric acidGenerator
N4-Acetyl-L-2,4-diaminobutanoic acidGenerator
(2S)-4-Acetamido-2-aminobutanoic acidGenerator
4-Acetamido-2-aminobutanoateGenerator
N(g)-AcetyldiaminobutyrateHMDB
N(g)-Acetyldiaminobutyric acidHMDB
N(gamma)-Acetyldiaminobutyric acidHMDB
N(Γ)-acetyldiaminobutyrateHMDB
N(Γ)-acetyldiaminobutyric acidHMDB
NADAHMDB
N(4)-Acetyl-L-2,4-diaminobutyrateHMDB
Chemical FormulaC6H12N2O3
Average Molecular Weight160.1711
Monoisotopic Molecular Weight160.08479226
IUPAC Name(2S)-2-amino-4-acetamidobutanoic acid
Traditional NameN-gamma-acetyldiaminobutyrate
CAS Registry Number1190-46-1
SMILES
CC(=O)NCC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChI KeyYLZRFVZUZIJABA-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Fatty acid
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 - 222 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility78420 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility49.9 g/LALOGPS
logP-2.9ALOGPS
logP-4.1ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)2.26ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.01 m³·mol⁻¹ChemAxon
Polarizability16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.01631661259
DarkChem[M-H]-130.97331661259
DeepCCS[M+H]+132.2430932474
DeepCCS[M-H]-128.41330932474
DeepCCS[M-2H]-165.76530932474
DeepCCS[M+Na]+141.27330932474
AllCCS[M+H]+136.132859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-132.132859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-136.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Acetamido-2-aminobutanoic acidCC(=O)NCC[C@H](N)C(O)=O2455.5Standard polar33892256
4-Acetamido-2-aminobutanoic acidCC(=O)NCC[C@H](N)C(O)=O1625.9Standard non polar33892256
4-Acetamido-2-aminobutanoic acidCC(=O)NCC[C@H](N)C(O)=O1940.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Acetamido-2-aminobutanoic acid,1TMS,isomer #1CC(=O)NCC[C@H](N)C(=O)O[Si](C)(C)C1626.2Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,1TMS,isomer #2CC(=O)NCC[C@H](N[Si](C)(C)C)C(=O)O1680.2Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,1TMS,isomer #3CC(=O)N(CC[C@H](N)C(=O)O)[Si](C)(C)C1693.8Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TMS,isomer #1CC(=O)NCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1727.3Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TMS,isomer #1CC(=O)NCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1723.6Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TMS,isomer #2CC(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C1660.7Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TMS,isomer #2CC(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C1774.9Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TMS,isomer #3CC(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C1770.8Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TMS,isomer #3CC(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C1768.9Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TMS,isomer #4CC(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1835.9Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TMS,isomer #4CC(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1777.1Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TMS,isomer #1CC(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1748.7Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TMS,isomer #1CC(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1804.8Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TMS,isomer #2CC(=O)NCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1874.8Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TMS,isomer #2CC(=O)NCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1830.7Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TMS,isomer #3CC(=O)N(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1897.0Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TMS,isomer #3CC(=O)N(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1899.4Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,4TMS,isomer #1CC(=O)N(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1917.9Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,4TMS,isomer #1CC(=O)N(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1920.2Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,1TBDMS,isomer #1CC(=O)NCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1898.7Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,1TBDMS,isomer #2CC(=O)NCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1943.7Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,1TBDMS,isomer #3CC(=O)N(CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C1917.5Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TBDMS,isomer #1CC(=O)NCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2197.0Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TBDMS,isomer #1CC(=O)NCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2146.2Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TBDMS,isomer #2CC(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2133.7Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TBDMS,isomer #2CC(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2207.5Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TBDMS,isomer #3CC(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2242.7Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TBDMS,isomer #3CC(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2196.4Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TBDMS,isomer #4CC(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2307.9Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,2TBDMS,isomer #4CC(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2199.4Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TBDMS,isomer #1CC(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2426.6Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TBDMS,isomer #1CC(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2429.6Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TBDMS,isomer #2CC(=O)NCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2571.6Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TBDMS,isomer #2CC(=O)NCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2446.4Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TBDMS,isomer #3CC(=O)N(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2565.4Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,3TBDMS,isomer #3CC(=O)N(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2498.9Standard non polar33892256
4-Acetamido-2-aminobutanoic acid,4TBDMS,isomer #1CC(=O)N(CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2775.8Semi standard non polar33892256
4-Acetamido-2-aminobutanoic acid,4TBDMS,isomer #1CC(=O)N(CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2699.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamido-2-aminobutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9200000000-489b671eee3334c174222017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamido-2-aminobutanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-9200000000-942ddd053454918cc14e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamido-2-aminobutanoic acid 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 - 4-Acetamido-2-aminobutanoic acid 10V, Positive-QTOFsplash10-014i-2900000000-222dedb68ecf7807c5da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 20V, Positive-QTOFsplash10-00xr-9400000000-04143d205bc214fa2d972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-a86caa2b8542982abb622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 10V, Negative-QTOFsplash10-0a4i-2900000000-ef938ab10d8c0d8086f82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 20V, Negative-QTOFsplash10-0aor-8900000000-7b7fc4c3d4c4b826641e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 40V, Negative-QTOFsplash10-052f-9000000000-56c2ad9f057adff8938e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 10V, Negative-QTOFsplash10-014i-0900000000-82caf5f2d5df1826b9772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 20V, Negative-QTOFsplash10-0aor-9700000000-20a47090cec8064b10d32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-7e743c8b4635cfc8cc4c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 10V, Positive-QTOFsplash10-014i-3900000000-7ee68ff17990af176acf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 20V, Positive-QTOFsplash10-0g4i-9700000000-aa4fba6938d25d83959e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamido-2-aminobutanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-d86b336356870d3ac8262021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003487
KNApSAcK IDNot Available
Chemspider ID389841
KEGG Compound IDC06442
BioCyc IDN-ACETYL-L-24-DIAMINOBUTANOATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound902
PDB IDNot Available
ChEBI ID7351
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1826291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .