methyl (2R)-2-{[2-(ethylsulfanyl)pyridin-3-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 82426
• Molecular Formular: C14H20N2O3S2
• Molecular Mass: 328.4502
• Monoisotopic Mass: 328.09153451
• SMILES: N(C(=O)c1cccnc1SCC)[C@@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)c1cccnc1SCC
• InChI: InChI=1S/C14H20N2O3S2/c1-4-21-13-10(6-5-8-15-13)12(17)16-11(7-9-20-3)14(18)19-2/h5-6,8,11H,4,7,9H2,1-3H3,(H,16,17)/t11-/m1/s1
• InChIKey: XDXPMSKLJTXFIO-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[2-(ethylsulfanyl)pyridin-3-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2R)-2-{[2-(ethylsulfanyl)pyridin-3-yl]formamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl 2-({[2-(ethylthio)-3-pyridyl]carbonyl}amino)-4-(methylthio)butanoate

Database IDs

• CAS Number: 175201-65-7
• MDL Number: MFCD00067924
• PubChem SID: 162069545
• PubChem CID: 45933838

CALCULATED PROPERTIES

• Acid pKa: 13.461442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1494079
• LogD (pH = 7.4): 2.1496608
• Log P: 2.1496644
• Molar Refractivity: 88.1827 cm^3
• Polarizability: 33.913826 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true