methyl 3-{[3-methoxy-2-(3-methoxy-3-oxopropanamido)-3-oxopropyl]disulfanyl}-2-(3-methoxy-3-oxopropanamido)propanoate

• ChemBase ID: 82843
• Molecular Formular: C16H24N2O10S2
• Molecular Mass: 468.49916
• Monoisotopic Mass: 468.08723698
• SMILES: N(C(=O)CC(=O)OC)C(CSSCC(NC(=O)CC(=O)OC)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(NC(=O)CC(=O)OC)CSSCC(C(=O)OC)NC(=O)CC(=O)OC
• InChI: InChI=1S/C16H24N2O10S2/c1-25-13(21)5-11(19)17-9(15(23)27-3)7-29-30-8-10(16(24)28-4)18-12(20)6-14(22)26-2/h9-10H,5-8H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: SQFVFCVNFIQROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-methoxy-2-(3-methoxy-3-oxopropanamido)-3-oxopropyl]disulfanyl}-2-(3-methoxy-3-oxopropanamido)propanoate
• IUPAC Traditional name: methyl 3-{[3-methoxy-2-(3-methoxy-3-oxopropanamido)-3-oxopropyl]disulfanyl}-2-(3-methoxy-3-oxopropanamido)propanoate
• Synonyms: methyl 3-({3-methoxy-2-[(3-methoxy-3-oxopropanoyl)amino]-3-oxopropyl}dithio)-2-[(3-methoxy-3-oxopropanoyl)amino]propanoate

Database IDs

• MDL Number: MFCD00204097
• PubChem SID: 162069962
• PubChem CID: 2779177

CALCULATED PROPERTIES

• Acid pKa: 11.444515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3671583
• LogD (pH = 7.4): -1.3671925
• Log P: -1.3671578
• Molar Refractivity: 105.524 cm^3
• Polarizability: 42.24082 Å^3
• Polar Surface Area: 163.4 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true