benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate

• ChemBase ID: 166922
• Molecular Formular: C30H29NO2
• Molecular Mass: 435.55676
• Monoisotopic Mass: 435.21982917
• SMILES: C(OC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C([C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C30H29NO2/c32-30(33-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)31(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2/t29-/m0/s1
• InChIKey: XOAGXYJGAZOTAA-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
• IUPAC Traditional name: benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
• Synonyms: Benzyl N,N-dibenzyl-L-phenylalaninate; L-N,N-Dibenzylphenylalanine benzyl ester; N,N-Dibenzyl-L-phenylalanine benzyl ester; N,N-Dibenzylphenylalanine benzyl este; L-N,N-Dibenzylphenylalanine Benzyl Ester

Database IDs

• CAS Number: 111138-83-1
• PubChem SID: 162261055
• PubChem CID: 10928230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.737846
• LogD (pH = 7.4): 7.077015
• Log P: 7.212557
• Molar Refractivity: 133.7925 cm^3
• Polarizability: 52.54691 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Oil