benzyl N-[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase ID: 106468
• Molecular Formular: C27H27ClN2O4
• Molecular Mass: 478.96728
• Monoisotopic Mass: 478.16593503
• SMILES: ClCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: ClCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H27ClN2O4/c28-18-25(31)23(16-20-10-4-1-5-11-20)29-26(32)24(17-21-12-6-2-7-13-21)30-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,32)(H,30,33)/t23-,24-/m0/s1
• InChIKey: GORZMXHABYFLGA-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• Synonyms: Z-Phe-Phe-CMK; Z-FF-CMK; Z-Phe-Phe-Chloromethylketone

Database IDs

• PubChem SID: 162105471
• PubChem CID: 25108652

CALCULATED PROPERTIES

• Acid pKa: 12.142173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2270026
• LogD (pH = 7.4): 5.2269955
• Log P: 5.2270026
• Molar Refractivity: 131.017 cm^3
• Polarizability: 51.08911 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false