methyl 2-butanamido-3-[(2-butanamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate

• ChemBase ID: 82972
• Molecular Formular: C16H28N2O6S2
• Molecular Mass: 408.53332
• Monoisotopic Mass: 408.13887863
• SMILES: N(C(CSSCC(C(=O)OC)NC(=O)CCC)C(=O)OC)C(=O)CCC
• Canonical SMILES: CCCC(=O)NC(C(=O)OC)CSSCC(C(=O)OC)NC(=O)CCC
• InChI: InChI=1S/C16H28N2O6S2/c1-5-7-13(19)17-11(15(21)23-3)9-25-26-10-12(16(22)24-4)18-14(20)8-6-2/h11-12H,5-10H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: DYJBKHLHXXREPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01314013
• PubChem SID: 162070091
• PubChem CID: 2779389

CALCULATED PROPERTIES

• Acid pKa: 11.721347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84680575
• LogD (pH = 7.4): 0.8467878
• Log P: 0.84680617
• Molar Refractivity: 101.7534 cm^3
• Polarizability: 40.43682 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true