benzyl N-[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamate

• ChemBase ID: 102351
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: [O-][N+](=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H21N3O5/c27-22(24-19-11-13-20(14-12-19)26(29)30)21(15-17-7-3-1-4-8-17)25-23(28)31-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)(H,25,28)/t21-/m0/s1
• InChIKey: JZPHGMKKKDRFSU-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl]carbamate
• Synonyms: N-CBZ-L-PHENYLALANINE-p-NITROANILIDE; Z-L-Phe p-nitroanilide

Database IDs

• CAS Number: 19647-71-3
• MDL Number: MFCD00038114
• PubChem SID: 24892245; 162088399
• PubChem CID: 7408128

CALCULATED PROPERTIES

• Acid pKa: 12.460555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.614512
• LogD (pH = 7.4): 4.6145086
• Log P: 4.614512
• Molar Refractivity: 116.3983 cm^3
• Polarizability: 43.688927 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 02101274

Crystalline
Chymotrypsin substrate