Np mrd loader

Showing NP-Card for N-methyl-β-alanine (NP0339749)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 23:21:50 UTC
Updated at2024-09-11 23:21:51 UTC
NP-MRD IDNP0339749
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-methyl-β-alanine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339749 (N-methyl-β-alanine)


  Mrv1533005141513012D          

  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  3  0  0  0  2  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  5  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  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
Download

3D MOL for NP0339749 (N-methyl-β-alanine)

Download
3D SDF for NP0339749 (N-methyl-β-alanine)

  Mrv1533005141513012D          

  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  3  0  0  0  2  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  5  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  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <DATABASE_ID>
NP0339749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+]CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO2/c1-5-3-2-4(6)7/h2-3H2,1H3,(H,6,7)/q+1/p-1

> <INCHI_KEY>
IIKHXPQOYUMPCU-UHFFFAOYSA-M

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.105

> <EXACT_MASS>
101.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.950702212360776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylazaniumyl)propanoate

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-1.7994929288759454

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429270173304647

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
35.7145

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylammonio)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339749 (N-methyl-β-alanine)
Download
PDB for NP0339749 (N-methyl-β-alanine)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-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+1
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-1
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

Download
3D PDB for NP0339749 (N-methyl-β-alanine)
Download
SMILES for NP0339749 (N-methyl-β-alanine)
C[N+]CCC([O-])=O
Download
INCHI for NP0339749 (N-methyl-β-alanine)
InChI=1S/C4H8NO2/c1-5-3-2-4(6)7/h2-3H2,1H3,(H,6,7)/q+1/p-1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC4H7NO2
Average Mass101.1050 Da
Monoisotopic Mass101.04768 Da
IUPAC Name3-(methylazaniumyl)propanoate
Traditional Name3-(methylammonio)propanoate
CAS Registry NumberNot Available
SMILES
C[N+]CCC([O-])=O
InChI Identifier
InChI=1S/C4H8NO2/c1-5-3-2-4(6)7/h2-3H2,1H3,(H,6,7)/q+1/p-1
InChI KeyIIKHXPQOYUMPCU-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid salts  
Alternative Parents
Substituents
  • Carboxylic acid salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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-2.1ALOGPS
logP-1.8ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)4.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.71 m³·mol⁻¹ChemAxon
Polarizability9.95 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 IDFDB031040  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available