3-(aminomethyl)-4,5-dimethylhexanoic acid

• ChemBase ID: 125451
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: O=C(O)CC(CN)C(C)C(C)C
• Canonical SMILES: NCC(C(C(C)C)C)CC(=O)O
• InChI: InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)
• InChIKey: IASDTUBNBCYCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-4,5-dimethylhexanoic acid
• IUPAC Traditional name: 4-methylpregabalin
• Synonyms: 4-Methylpregabalin

Database IDs

• CAS Number: 313651-25-1
• PubChem SID: 162219801
• PubChem CID: 9834086; 10197908
• CHEMBL: 190602
• Chemspider ID: 8373408
• Wikipedia Title: 4-Methylpregabalin

CALCULATED PROPERTIES

• Acid pKa: 4.8391204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1258831
• LogD (pH = 7.4): -1.0574976
• Log P: -1.0585955
• Molar Refractivity: 48.2286 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true