Np mrd loader

Showing NP-Card for (3s)-3-aminobutanoic acid (NP0178605)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-03 16:37:43 UTC
Updated at2022-09-03 16:37:43 UTC
NP-MRD IDNP0178605
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3s)-3-aminobutanoic acid
Description(S)-3-Aminobutanoic acid, also known as (S)-3-aminobutanoate, belongs to the class of organic compounds known as beta amino acids and derivatives. (3s)-3-aminobutanoic acid is found in Cycas revoluta. These are amino acids having a (-NH2) group attached to the beta carbon atom (S)-3-Aminobutanoic acid is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0178605 ((3s)-3-aminobutanoic acid)


  Mrv0541 09041212352D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    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    1.4289    0.0000 C   0  0  1  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
   -0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  3  5  1  6  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  6  0  0  0
M  END
Download

3D MOL for NP0178605 ((3s)-3-aminobutanoic acid)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9811    0.0465    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.1758   -0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1603   -1.4816    0.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    0.9184    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    0.7000   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    1.0514   -1.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.0940    0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -0.5786    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -0.2800   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.0890    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.1784   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -1.5337    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -1.9116    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.9112    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.9172    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.5880    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  2 11  1  6
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
Download

3D SDF for NP0178605 ((3s)-3-aminobutanoic acid)


  Mrv0541 09041212352D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    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    1.4289    0.0000 C   0  0  1  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
   -0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  3  5  1  6  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0178605

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
OQEBBZSWEGYTPG-VKHMYHEASA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.376055969121321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-aminobutanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-2.7571084688607854

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.217342728839293

> <JCHEM_PKA_STRONGEST_BASIC>
10.528937259107988

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
25.1216

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-aminobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0178605 ((3s)-3-aminobutanoic acid)

Download
PDB for NP0178605 ((3s)-3-aminobutanoic acid)
HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    5    8                                             
CONECT    4    2    6    7                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0178605 ((3s)-3-aminobutanoic acid)
Download
SMILES for NP0178605 ((3s)-3-aminobutanoic acid)
[H][C@@](C)(N)CC(O)=O
Download
INCHI for NP0178605 ((3s)-3-aminobutanoic acid)
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Download
View in JSmol
Synonyms
ValueSource
(S)-3-AminobutanoateGenerator
(3S)-3-AminobutanoateGenerator
Chemical FormulaC4H9NO2
Average Mass103.1198 Da
Monoisotopic Mass103.06333 Da
IUPAC Name(3S)-3-aminobutanoic acid
Traditional Name(3S)-3-aminobutanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(N)CC(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChI KeyOQEBBZSWEGYTPG-VKHMYHEASA-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 Origin
Species NameSourceReference
Cycas revolutaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentBeta amino acids and derivatives  
Alternative Parents
Substituents
  • Beta amino acid or derivatives
    • 

  • Fatty acid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-2.9ALOGPS
logP-2.8ChemAxon
logS0.48ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)10.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.12 m³·mol⁻¹ChemAxon
Polarizability10.38 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2761506  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]