methyl 3-{[2-(benzyloxy)-5-acetamidophenyl]sulfanyl}-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 161691
• Molecular Formular: C27H28N2O6S
• Molecular Mass: 508.58602
• Monoisotopic Mass: 508.16680763
• SMILES: c1(ccc(cc1SCC(C(=O)OC)NC(=O)OCc1ccccc1)NC(=O)C)OCc1ccccc1
• Canonical SMILES: COC(=O)C(NC(=O)OCc1ccccc1)CSc1cc(ccc1OCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C27H28N2O6S/c1-19(30)28-22-13-14-24(34-16-20-9-5-3-6-10-20)25(15-22)36-18-23(26(31)33-2)29-27(32)35-17-21-11-7-4-8-12-21/h3-15,23H,16-18H2,1-2H3,(H,28,30)(H,29,32)
• InChIKey: PTKFYPRDXJFAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(benzyloxy)-5-acetamidophenyl]sulfanyl}-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[2-(benzyloxy)-5-acetamidophenyl]sulfanyl}-2-{[(benzyloxy)carbonyl]amino}propanoate
• Synonyms: S-[5-(Acetylamino)-2-(phenylmethoxy)phenyl]-N-[(phenylmethoxy)carbonyl]cysteine Methyl Ester; N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteine Methyl Ester

Database IDs

• CAS Number: 37398-28-0
• PubChem SID: 162255826
• PubChem CID: 3261315

CALCULATED PROPERTIES

• Acid pKa: 12.94571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3477507
• LogD (pH = 7.4): 4.347749
• Log P: 4.3477507
• Molar Refractivity: 139.1877 cm^3
• Polarizability: 53.68233 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid