benzyl N-[(1S)-1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl]carbamate

• ChemBase ID: 313226
• Molecular Formular: C21H23FN2O4
• Molecular Mass: 386.4167232
• Monoisotopic Mass: 386.16418545
• SMILES: [C@H](Cc1ccccc1)(C(=O)NC(C(=O)CF)C)NC(=O)OCc1ccccc1
• Canonical SMILES: FCC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15?,18-/m0/s1
• InChIKey: ASXVEBPEZMSPHB-PKHIMPSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl]carbamate
• Synonyms: Z-FA-FMK

Database IDs

• CAS Number: 197855-65-5

CALCULATED PROPERTIES

• Acid pKa: 12.239405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.107176
• LogD (pH = 7.4): 3.1071706
• Log P: 3.107176
• Molar Refractivity: 101.6549 cm^3
• Polarizability: 39.398052 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Cysteine Protease

Product Information

• Salt Data: Free Base