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Showing NP-Card for β-alanine, n-methyl- (NP0264747)

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Record Information
Version2.0
Created at2022-09-08 08:27:45 UTC
Updated at2022-09-08 08:27:46 UTC
NP-MRD IDNP0264747
Secondary Accession NumbersNone
Natural Product Identification
Common Nameβ-alanine, n-methyl-
DescriptionN-methyl-beta-alanine, also known as 3-(methylamino)propanoate, 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. A beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. β-alanine, n-methyl- is found in Armeria maritima. β-alanine, n-methyl- was first documented in 1972 (PMID: 16591973). N-methyl-beta-alanine is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0264747 (β-alanine, n-methyl-)


  Mrv1533004231519262D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for NP0264747 (β-alanine, n-methyl-)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1005    0.9164   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.7463    0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.6633    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.9519    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.4324   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.7290   -1.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.3919    0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    1.8132    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.0786   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    0.0217    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626    1.2686   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.1347   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.0843    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -2.0782    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.5655    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.4025    0.3193 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  7  1  0
  5  6  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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3D SDF for NP0264747 (β-alanine, n-methyl-)


  Mrv1533004231519262D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)

> <INCHI_KEY>
VDIPNVCWMXZNFY-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.121

> <EXACT_MASS>
103.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.655164667756175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylamino)propanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-2.9496660275958937

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.946512006612122

> <JCHEM_PKA_STRONGEST_BASIC>
10.26587280674217

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
25.4774

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-alanine, N-methyl-

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0264747 (β-alanine, n-methyl-)

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PDB for NP0264747 (β-alanine, n-methyl-)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977  -0.206   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0264747 (β-alanine, n-methyl-)
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SMILES for NP0264747 (β-alanine, n-methyl-)
CNCCC(O)=O
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INCHI for NP0264747 (β-alanine, n-methyl-)
InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
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View in JSmol
Synonyms
ValueSource
3-(Methylamino)propanoic acidChEBI
3-(Methylamino)propionic acidChEBI
3-Methylaminopropanoic acidChEBI
3-Methylaminopropionic acidChEBI
3-(Methylamino)propanoateGenerator
3-(Methylamino)propionateGenerator
3-MethylaminopropanoateGenerator
3-MethylaminopropionateGenerator
N-Methyl-b-alanineGenerator
N-Methyl-β-alanineGenerator
Chemical FormulaC4H9NO2
Average Mass103.1210 Da
Monoisotopic Mass103.06333 Da
IUPAC Name3-(methylamino)propanoic acid
Traditional Nameβ-alanine, N-methyl-
CAS Registry NumberNot Available
SMILES
CNCCC(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
InChI KeyVDIPNVCWMXZNFY-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 Origin
Species NameSourceReference
Armeria maritimaLOTUS 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
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary amine
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • 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-2.8ALOGPS
logP-2.9ChemAxon
logS0.41ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)10.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.48 m³·mol⁻¹ChemAxon
Polarizability10.66 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 IDCPD-6141  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75891  
PDB IDNot Available
ChEBI ID138669  
Good Scents IDNot Available
References
General References
  1. Wolman Y, Haverland WJ, Miller SL: Nonprotein amino acids from spark discharges and their comparison with the murchison meteorite amino acids. Proc Natl Acad Sci U S A. 1972 Apr;69(4):809-11. doi: 10.1073/pnas.69.4.809. [PubMed:16591973  ] 
  2. LOTUS database [Link]