benzyl N-[(2S)-1-(benzylsulfanyl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 106657
• Molecular Formular: C24H23NO4S
• Molecular Mass: 421.50872
• Monoisotopic Mass: 421.13477922
• SMILES: Oc1ccc(cc1)C[C@H](NC(=O)OCc1ccccc1)C(=O)SCc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)SCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H23NO4S/c26-21-13-11-18(12-14-21)15-22(23(27)30-17-20-9-5-2-6-10-20)25-24(28)29-16-19-7-3-1-4-8-19/h1-14,22,26H,15-17H2,(H,25,28)/t22-/m0/s1
• InChIKey: XCLQKNGAANAMJS-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-(benzylsulfanyl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-(benzylsulfanyl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• Synonyms: Z-Tyr-Thiobenzyl Ester; Z-Y-Thiobenzyl Ester; Z-Tyr-Thiobenzyl Ester

Database IDs

• PubChem SID: 162105605
• PubChem CID: 25108803

CALCULATED PROPERTIES

• Acid pKa: 9.503912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4578366
• LogD (pH = 7.4): 5.454494
• Log P: 5.457879
• Molar Refractivity: 118.5038 cm^3
• Polarizability: 46.24199 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03SB004

A colorimetric substrate for Chymotrypsin.