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

• ChemBase ID: 313026
• Molecular Formular: C18H18ClNO3
• Molecular Mass: 331.79342
• Monoisotopic Mass: 331.09752112
• SMILES: c1cccc(c1)C[C@@H](C(=O)CCl)NC(=O)OCc1ccccc1
• Canonical SMILES: ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
• InChIKey: OYHLRJGDELITAF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
• Synonyms: SL-01

Database IDs

• CAS Number: 26049-94-5

CALCULATED PROPERTIES

• Acid pKa: 13.082048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1071954
• LogD (pH = 7.4): 4.1071944
• Log P: 4.1071954
• Molar Refractivity: 89.1006 cm^3
• Polarizability: 34.765877 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Mdm2

Product Information

• Salt Data: Free Base