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Showing NP-Card for Methyl 4-aminobutyrate (NP0002663)

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Record Information
Version2.0
Created at2020-11-23 18:26:21 UTC
Updated at2021-08-12 19:51:47 UTC
NP-MRD IDNP0002663
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 4-aminobutyrate
Provided ByBMRBBMRB logo
DescriptionMethyl 4-aminobutanoate is also known as methyl 4-aminobutyric acid. Based on a literature review a small amount of articles have been published on methyl 4-aminobutanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002663 (Methyl 4-aminobutyrate)


     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -4.1696    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    0.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -1.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    0.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    1.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -1.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.8634    0.0000 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
  6  7  1  0
  7  8  1  0
  1  9  1  1
  1 10  1  0
  1 11  1  0
  5 12  1  6
  5 13  1  0
  6 14  1  6
  6 15  1  0
  7 16  1  6
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

3D MOL for NP0002663 (Methyl 4-aminobutyrate)

NP0002663
     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.7242    1.0135   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    0.4481   -0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.8351    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -1.5042    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -1.5513    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.7406   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.4821    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.2245    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    0.2798    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.4029   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    1.9092    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -2.0107    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -2.4104   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.4910   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.3667   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    1.1506    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    0.2000    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.6370   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    2.1621   -0.2479 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
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

3D SDF for NP0002663 (Methyl 4-aminobutyrate)


     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -4.1696    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    0.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -1.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    0.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    1.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -1.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.8634    0.0000 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
  6  7  1  0
  7  8  1  0
  1  9  1  1
  1 10  1  0
  1 11  1  0
  5 12  1  6
  5 13  1  0
  6 14  1  6
  6 15  1  0
  7 16  1  6
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
> <DATABASE_ID>
NP0002663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3

> <INCHI_KEY>
KVQGGLZHHFGHPU-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.728464733410421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-aminobutanoate

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.47590755966666665

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.189780575000759

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
30.2269

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-aminobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002663 (Methyl 4-aminobutyrate)

NP0002663
     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.7242    1.0135   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    0.4481   -0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.8351    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -1.5042    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -1.5513    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.7406   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.4821    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.2245    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    0.2798    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.4029   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    1.9092    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -2.0107    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -2.4104   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.4910   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.3667   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    1.1506    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    0.2000    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.6370   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    2.1621   -0.2479 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
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

PDB for NP0002663 (Methyl 4-aminobutyrate)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    1    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for NP0002663 (Methyl 4-aminobutyrate)

COMPND    NP0002663
HETATM    1  C1  UNL     1       2.724   1.014  -0.173  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.427   0.448  -0.211  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.197  -0.835   0.184  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.206  -1.504   0.589  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.089  -1.551   0.199  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.258  -0.741  -0.250  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.492   0.482   0.610  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.645   1.225   0.116  1.00  0.00           N  
HETATM    9  H1  UNL     1       3.492   0.280   0.151  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.012   1.403  -1.189  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.755   1.909   0.491  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.240  -2.011   1.198  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.016  -2.410  -0.514  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.126  -0.491  -1.308  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.174  -1.367  -0.151  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.610   1.151   0.660  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.720   0.200   1.658  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.124   0.637  -0.601  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.351   2.162  -0.248  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18   19
END
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SMILES for NP0002663 (Methyl 4-aminobutyrate)

COC(=O)CCCN
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INCHI for NP0002663 (Methyl 4-aminobutyrate)

InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3
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View in JSmol
Synonyms
ValueSource
4-Aminobutyric acid methyl esterChEBI
Methyl 4-aminobutyrateChEBI
Methyl gamma-aminobutyrateChEBI
4-Aminobutyrate methyl esterGenerator
Methyl 4-aminobutyric acidGenerator
Methyl g-aminobutyrateGenerator
Methyl g-aminobutyric acidGenerator
Methyl gamma-aminobutyric acidGenerator
Methyl γ-aminobutyrateGenerator
Methyl γ-aminobutyric acidGenerator
Methyl 4-aminobutanoic acidGenerator
GABA methyl esterMeSH
4-Aminobutyric acid methyl ester hydrochlorideMeSH
gamma-Aminobutyric acid methyl esterMeSH
Methyl gabaMeSH
Chemical FormulaC5H11NO2
Average Mass117.1463 Da
Monoisotopic Mass117.07898 Da
IUPAC Namemethyl 4-aminobutanoate
Traditional Namemethyl 4-aminobutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCCN
InChI Identifier
InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3
InChI KeyKVQGGLZHHFGHPU-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
  • Fatty acid ester
  • Fatty acid methyl ester
  • Fatty acyl
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Organic oxide
  • 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-0.47ALOGPS
logP-0.48ChemAxon
logS0.38ALOGPS
pKa (Strongest Basic)10.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.23 m³·mol⁻¹ChemAxon
Polarizability12.73 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 ID17580
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID42955
Good Scents IDNot Available
References
General References