2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid

• ChemBase ID: 293921
• Molecular Formular: C22H24N2O8S2
• Molecular Mass: 508.56456
• Monoisotopic Mass: 508.09740774
• SMILES: O=C(O)C(NC(=O)OCc1ccccc1)CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(NC(=O)OCc1ccccc1)CSSC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H24N2O8S2/c25-19(26)17(23-21(29)31-11-15-7-3-1-4-8-15)13-33-34-14-18(20(27)28)24-22(30)32-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)/t17-,18?/m0/s1
• InChIKey: PTRQEEVKHMDMCF-ZENAZSQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid
• Synonyms: 2-(((Benzyloxy)carbonyl)amino)-3-(((R)-2-(((benzyloxy)carbonyl)amino)-2-carboxyethyl)disulfanyl)propanoic acid

Database IDs

• CAS Number: 6968-11-2
• MDL Number: MFCD00022030
• PubChem SID: 180679452
• PubChem CID: 20653698

CALCULATED PROPERTIES

• Acid pKa: 3.0401287
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2794424
• LogD (pH = 7.4): -3.8580086
• Log P: 2.9523375
• Molar Refractivity: 126.2318 cm^3
• Polarizability: 49.464584 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%