Showing NP-Card for beta-Alanine (NP0000969)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2025-02-11 15:41:03 UTC
NP-MRD IDNP0000969
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Alanine
Description
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000969 (beta-Alanine)

  Mrv1652309272007332D          

  6  5  0  0  0  0            999 V2000
    1.1041    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for NP0000969 (beta-Alanine)

HMDB0000056
     RDKit          3D
beta-Alanine
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.7109    0.3637    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.5095   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.6359   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.6597   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.6835   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    0.7158   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.7934    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    0.9479    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -1.5404   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.2503   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.1606    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.2717   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.2043    0.7037 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  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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3D SDF for NP0000969 (beta-Alanine)

  Mrv1652309272007332D          

  6  5  0  0  0  0            999 V2000
    1.1041    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <INCHI_KEY>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.617827871827803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanoic acid

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-3.173589452576714

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084398800362644

> <JCHEM_PKA_STRONGEST_BASIC>
10.307201201262663

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β alanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0000969 (beta-Alanine)

HMDB0000056
     RDKit          3D
beta-Alanine
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.7109    0.3637    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.5095   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.6359   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.6597   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.6835   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    0.7158   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.7934    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    0.9479    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -1.5404   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.2503   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.1606    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.2717   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.2043    0.7037 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  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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PDB for NP0000969 (beta-Alanine)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       2.061   0.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.395  -0.350   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.727  -0.350   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.061   1.960   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.728   0.420   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.062  -0.350   0.000  0.00  0.00           N+0
CONECT    1    2    4    3                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for NP0000969 (beta-Alanine)

COMPND    HMDB0000056
HETATM    1  N1  UNL     1       1.711   0.364   0.574  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.044  -0.509  -0.333  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.441  -0.636  -0.087  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.134   0.660  -0.200  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.488   1.684  -0.470  1.00  0.00           O  
HETATM    6  O2  UNL     1      -2.491   0.716  -0.004  1.00  0.00           O  
HETATM    7  H1  UNL     1       1.126   0.793   1.302  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.453   0.948   0.177  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.474  -1.540  -0.180  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.262  -0.250  -1.383  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.685  -1.161   0.834  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.832  -1.272  -0.935  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.998   0.204   0.704  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5    5    6
CONECT    6   13
END
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SMILES for NP0000969 (beta-Alanine)

NCCC(O)=O
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INCHI for NP0000969 (beta-Alanine)

InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
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View in JSmol
Synonyms
Chemical FormulaC3H7NO2
Average Mass89.0932 Da
Monoisotopic Mass89.04768 Da
IUPAC Name3-aminopropanoic acid
Traditional Nameβ alanine
CAS Registry Number107-95-9
SMILES
NCCC(O)=O
InChI Identifier
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChI KeyUCMIRNVEIXFBKS-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-01-12View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, simulated)v.dorna83@yahoo.comNot AvailableNot Available2021-08-02View Spectrum
Species
Species of Origin
Species Where Detected
Species NameSourceReference
Phoma medicaginisKNApSAcK 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
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point200 °CNot Available
Boiling Point237.00 to 238.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility545 mg/mLNot Available
LogP-3.05Tsai, R. S., Testa, B., El Tayar, N., & Carrupt, P. A. (1991). Structure-lipophilicity relationships of zwitterionic amino acids. Journal of the Chemical Society, Perkin Transactions 2, (11), 1797-1802.
Predicted Properties
PropertyValueSource
Water Solubility494 g/LALOGPS
logP-3.3ALOGPS
logP-3.2ChemAxon
logS0.74ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)10.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.7 m³·mol⁻¹ChemAxon
Polarizability8.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000056
DrugBank IDDB03107
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031281
KNApSAcK IDC00001333
Chemspider ID234
KEGG Compound IDC00099
BioCyc IDB-ALANINE
BiGG ID33848
Wikipedia LinkBeta-Alanine
METLIN ID5119
PubChem Compound239
PDB IDNot Available
ChEBI ID16958
Good Scents IDrw1002211
References
General References