benzyl (2S)-4-{[(1R)-1-{[2-(benzyloxy)-2-oxo(1,2-13C2)ethyl](15N)carbamoyl}-2-(benzylsulfanyl)ethyl]carbamoyl}-2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 163850
• Molecular Formular: C39H41N3O8S
• Molecular Mass: 714.80185857
• Monoisotopic Mass: 714.26518086
• SMILES: C(O[13C](=O)[13CH2][15NH]C(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)CSCc1ccccc1)c1ccccc1
• Canonical SMILES: O=[13C]([13CH2][15NH]C(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)CSCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C39H41N3O8S/c43-35(22-21-33(38(46)49-25-30-15-7-2-8-16-30)42-39(47)50-26-31-17-9-3-10-18-31)41-34(28-51-27-32-19-11-4-12-20-32)37(45)40-23-36(44)48-24-29-13-5-1-6-14-29/h1-20,33-34H,21-28H2,(H,40,45)(H,41,43)(H,42,47)/t33-,34-/m0/s1/i23+1,36+1,40+1
• InChIKey: ZOUVMBFVVPMFTH-SGLQWWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-4-{[(1R)-1-{[2-(benzyloxy)-2-oxo(1,2-^1^3C₂)ethyl](^1^5N)carbamoyl}-2-(benzylsulfanyl)ethyl]carbamoyl}-2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: benzyl (2S)-4-{[(1R)-1-{[2-(benzyloxy)-2-oxo(1,2-^1^3C₂)ethyl](^1^5N)carbamoyl}-2-(benzylsulfanyl)ethyl]carbamoyl}-2-{[(benzyloxy)carbonyl]amino}butanoate
• Synonyms: N-Benzyloxycarbonyl-O-benzyl-γ-L-glutamyl-S-benzyl-L-cysteinyl-glycine[13C2,15N], Benzyl Ester; N-Cbz-O-Bzl-L-Glu-S-Bzl-L-Cys-Gly[13C2,15N]-OBzl

Database IDs

• CAS Number: 874462-72-3
• PubChem SID: 162257985
• PubChem CID: 46783571

CALCULATED PROPERTIES

• Acid pKa: 11.873348
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.385937
• LogD (pH = 7.4): 5.3859243
• Log P: 5.385937
• Molar Refractivity: 192.8711 cm^3
• Polarizability: 75.64719 Å^3
• Polar Surface Area: 149.13 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid