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Showing NP-Card for 4-(methylamino)butyric acid (NP0227999)

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Record Information
Version1.0
Created at2022-09-06 07:30:19 UTC
Updated at2022-09-06 07:30:19 UTC
NP-MRD IDNP0227999
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(methylamino)butyric acid
Description4-(Methylamino)butyric acid, also known as gamma-N-methylaminobutyrate or 4-methylamino-buttersaeure, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. A gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. 4-(Methylamino)butyric acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0227999 (4-(methylamino)butyric acid)


  Mrv1533004191519002D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0227999 (4-(methylamino)butyric acid)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.0030    0.7836   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -0.5619   -0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -1.0008    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.9088    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    0.4646   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.3962   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.4546   -1.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.2654    0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    0.9922   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.5241   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    1.1205   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.2186   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -2.0635    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.3618    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -1.5712   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -1.4041    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.8424   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.1919    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.0555    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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3D SDF for NP0227999 (4-(methylamino)butyric acid)


  Mrv1533004191519002D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)

> <INCHI_KEY>
AOKCDAVWJLOAHG-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.148

> <EXACT_MASS>
117.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.693540300311838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylamino)butanoic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.66169326295796

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616821603266987

> <JCHEM_PKA_STRONGEST_BASIC>
10.60812610818843

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
30.2324

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylamino)butyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0227999 (4-(methylamino)butyric acid)

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PDB for NP0227999 (4-(methylamino)butyric acid)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0227999 (4-(methylamino)butyric acid)
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SMILES for NP0227999 (4-(methylamino)butyric acid)
CNCCCC(O)=O
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INCHI for NP0227999 (4-(methylamino)butyric acid)
InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
4-(N-Methylamino)butyric acidChEBI
4-Methylamino-buttersaeureChEBI
gamma-Methylaminobutyric acidChEBI
gamma-N-MethylaminobutyrateChEBI
4-(N-Methylamino)butyrateGenerator
g-MethylaminobutyrateGenerator
g-Methylaminobutyric acidGenerator
gamma-MethylaminobutyrateGenerator
Γ-methylaminobutyrateGenerator
Γ-methylaminobutyric acidGenerator
g-N-MethylaminobutyrateGenerator
g-N-Methylaminobutyric acidGenerator
gamma-N-Methylaminobutyric acidGenerator
Γ-N-methylaminobutyrateGenerator
Γ-N-methylaminobutyric acidGenerator
4-(Methylamino)butyrateGenerator
4-(Methylamino)butanoateGenerator
4-(Methylamino)butyric acidMeSH
Chemical FormulaC5H11NO2
Average Mass117.1480 Da
Monoisotopic Mass117.07898 Da
IUPAC Name4-(methylamino)butanoic acid
Traditional Name4-(methylamino)butyric acid
CAS Registry NumberNot Available
SMILES
CNCCCC(O)=O
InChI Identifier
InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChI KeyAOKCDAVWJLOAHG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentGamma amino acids and derivatives  
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
    • 

  • Amino fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.5ALOGPS
logP-2.7ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)10.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.23 m³·mol⁻¹ChemAxon
Polarizability12.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC15987  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70703  
PDB IDNot Available
ChEBI ID37755  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]