benzyl N-[(2S)-1-(benzylsulfanyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 106658
• Molecular Formular: C26H24N2O3S
• Molecular Mass: 444.54536
• Monoisotopic Mass: 444.15076364
• SMILES: O=C(N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)SCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)SCc1ccccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C26H24N2O3S/c29-25(32-18-20-11-5-2-6-12-20)24(15-21-16-27-23-14-8-7-13-22(21)23)28-26(30)31-17-19-9-3-1-4-10-19/h1-14,16,24,27H,15,17-18H2,(H,28,30)/t24-/m0/s1
• InChIKey: NBANAGBDNIIDRJ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-(benzylsulfanyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-(benzylsulfanyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• Synonyms: Z-Trp-Thiobenzyl Ester; Z-W-Thiobenzyl Ester; Z-Trp-Thiobenzyl Ester

Database IDs

• PubChem SID: 162105729
• PubChem CID: 25108804

CALCULATED PROPERTIES

• Acid pKa: 13.601988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8602066
• LogD (pH = 7.4): 5.8602066
• Log P: 5.8602066
• Molar Refractivity: 127.6094 cm^3
• Polarizability: 50.868896 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false