methyl (3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-3-[4-(benzyloxy)phenyl]propanoate

• ChemBase ID: 176561
• Molecular Formular: C32H33NO3
• Molecular Mass: 479.60932
• Monoisotopic Mass: 479.24604392
• SMILES: c1c(ccc(c1)[C@H](CC(=O)OC)N([C@H](C)c1ccccc1)Cc1ccccc1)OCc1ccccc1
• Canonical SMILES: COC(=O)C[C@H](N([C@@H](c1ccccc1)C)Cc1ccccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H33NO3/c1-25(28-16-10-5-11-17-28)33(23-26-12-6-3-7-13-26)31(22-32(34)35-2)29-18-20-30(21-19-29)36-24-27-14-8-4-9-15-27/h3-21,25,31H,22-24H2,1-2H3/t25-,31+/m1/s1
• InChIKey: GBGFPJSLOSSHPI-NJHZRGNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-3-[4-(benzyloxy)phenyl]propanoate
• IUPAC Traditional name: methyl (3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-3-[4-(benzyloxy)phenyl]propanoate
• Synonyms: [R-(R*,S*)]-β-[(1-Phenylethyl)(phenylmethyl)amino]-4-(phenylmethoxy)-benzenepropanoic Acid Methyl Ester; (βS)-β-[[(1R)-1-Phenylethyl](phenylmethyl)amino]-4-(phenylmethoxy)-benzenepropanoic Acid Methyl Ester

Database IDs

• CAS Number: 134430-95-8
• PubChem SID: 164232471
• PubChem CID: 71751615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1979733
• LogD (pH = 7.4): 5.882706
• Log P: 7.267623
• Molar Refractivity: 144.5438 cm^3
• Polarizability: 56.868546 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Oil