Showing metabocard for 2-Acetamidobutanoate (MMDBc0000732)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:46 UTC
Update Date2022-08-31 06:11:43 UTC
Metabolite IDMMDBc0000732
Metabolite Identification
Common Name2-Acetamidobutanoate
DescriptionN-(1-carboxypropyl)ethanecarboximidate belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-(1-carboxypropyl)ethanecarboximidate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f923f47fc38>


  Mrv1652304041918062D          

 10  9  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  4  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007f923f47fc38>

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3D SDF for #<Metabolite:0x00007f923f47fc38>

  Mrv1652304041918062D          

 10  9  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  4  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0000732

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(N=C(C)[O-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/p-1

> <INCHI_KEY>
WZVZUKROCHDMDT-UHFFFAOYSA-M

> <FORMULA>
C6H10NO3

> <MOLECULAR_WEIGHT>
144.151

> <EXACT_MASS>
144.066616766

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.148839519180118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-carboxypropyl)ethanecarboximidate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.582261810333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.213274688997521

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0406373973394025

> <JCHEM_PKA_STRONGEST_BASIC>
1.514786130529128

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
45.5371

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carboxypropyl)ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f923f47fc38>
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PDB for #<Metabolite:0x00007f923f47fc38>
HEADER    PROTEIN                                 04-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-19         0                                  
HETATM    1  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7    8                                                  
CONECT    5    3    6    7                                                  
CONECT    6    5    9   10                                                  
CONECT    7    4    5                                                       
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007f923f47fc38>
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SMILES for #<Metabolite:0x00007f923f47fc38>
CCC(N=C(C)[O-])C(O)=O
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INCHI for #<Metabolite:0x00007f923f47fc38>
InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/p-1
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Synonyms
ValueSource
N-(1-Carboxypropyl)ethanecarboximidic acidGenerator
Molecular FormulaC6H10NO3
Average Mass144.151
Monoisotopic Mass144.066616766
IUPAC NameN-(1-carboxypropyl)ethanecarboximidate
Traditional NameN-(1-carboxypropyl)ethanecarboximidate
CAS Registry NumberNot Available
SMILES
CCC(N=C(C)[O-])C(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/p-1
InChI KeyWZVZUKROCHDMDT-UHFFFAOYSA-M