(2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate

• ChemBase ID: 128667
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: O=C(OC(c1ccccc1)(Cc1ccccc1)[C@H](C)CNC)CC
• Canonical SMILES: CNC[C@H](C(c1ccccc1)(Cc1ccccc1)OC(=O)CC)C
• InChI: InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/t17-,21+/m1/s1
• InChIKey: IKACRWYHQXOSGM-UTKZUKDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate
• IUPAC Traditional name: norpropoxyphene
• Synonyms: Norpropoxyphene

Database IDs

• CAS Number: 3376-94-1
• PubChem SID: 162222974
• PubChem CID: 3084563
• Chemspider ID: 2341605
• Unique Ingredient Identifier: C812VVS96K
• Wikipedia Title: Norpropoxyphene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2929844
• LogD (pH = 7.4): 1.8744295
• Log P: 4.5191073
• Molar Refractivity: 97.5859 cm^3
• Polarizability: 38.82002 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true