3-(methylamino)butanoic acid

• ChemBase ID: 308981
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(CC(NC)C)O
• Canonical SMILES: CC(NC)CC(=O)O
• InChI: InChI=1S/C5H11NO2/c1-4(6-2)3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
• InChIKey: VWQSQYOPIHNGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)butanoic acid
• IUPAC Traditional name: 3-(methylamino)butanoic acid
• Synonyms: 3-(methylamino)butanoic acid

Database IDs

• CAS Number: 167222-94-8
• MDL Number: MFCD12131685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.544861
• LogD (pH = 7.4): -2.533153
• Log P: -2.5331259
• Molar Refractivity: 29.8962 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2