(3S,5R)-3-amino-5-methyloctanoic acid

• ChemBase ID: 127798
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: O=C(O)C[C@@H](N)C[C@@H](CCC)C
• Canonical SMILES: CCC[C@H](C[C@@H](CC(=O)O)N)C
• InChI: InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
• InChIKey: JXEHXYFSIOYTAH-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-3-amino-5-methyloctanoic acid
• IUPAC Traditional name: (3S,5R)-3-amino-5-methyloctanoic acid
• Synonyms: PD-0332334; PD-332,334; Imagabalin

Database IDs

• CAS Number: 610300-07-7
• PubChem SID: 162222116
• PubChem CID: 10236037
• Chemspider ID: 8411525
• Wikipedia Title: Imagabalin

CALCULATED PROPERTIES

• Acid pKa: 4.532651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.64966583
• LogD (pH = 7.4): -0.6138504
• Log P: -0.6143678
• Molar Refractivity: 47.9972 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true