methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]disulfanyl}propanoate

• ChemBase ID: 166932
• Molecular Formular: C18H32N2O8S2
• Molecular Mass: 468.58528
• Monoisotopic Mass: 468.16000799
• SMILES: C(=O)([C@@H](NC(=O)OC(C)(C)C)CSSC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)CSSC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H32N2O8S2/c1-17(2,3)27-15(23)19-11(13(21)25-7)9-29-30-10-12(14(22)26-8)20-16(24)28-18(4,5)6/h11-12H,9-10H2,1-8H3,(H,19,23)(H,20,24)/t11-,12-/m0/s1
• InChIKey: YYJNNBRJCNKRNJ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]disulfanyl}propanoate
• IUPAC Traditional name: methyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-{[(2R)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]disulfanyl}propanoate
• Synonyms: N,N'-Bis[(1,1-dimethylethoxy)carbonyl]-L-cystine 1,1'-Dimethyl Ester; N,N'-Di-Boc-(L)-cystine-dimethyl Ester

Database IDs

• CAS Number: 77826-55-2
• PubChem SID: 162261065
• PubChem CID: 11145091

CALCULATED PROPERTIES

• Acid pKa: 12.593318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9030987
• LogD (pH = 7.4): 1.9030963
• Log P: 1.9030987
• Molar Refractivity: 114.156 cm^3
• Polarizability: 45.571526 Å^3
• Polar Surface Area: 129.26 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 118-120°C

Safety Information

• Storage Condition: Refrigerator