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

• ChemBase ID: 82434
• Molecular Formular: C13H18N2O3S2
• Molecular Mass: 314.42362
• Monoisotopic Mass: 314.07588445
• SMILES: N(C(=O)c1cccnc1SC)[C@@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)c1cccnc1SC
• InChI: InChI=1S/C13H18N2O3S2/c1-18-13(17)10(6-8-19-2)15-11(16)9-5-4-7-14-12(9)20-3/h4-5,7,10H,6,8H2,1-3H3,(H,15,16)/t10-/m1/s1
• InChIKey: GSUDSBHFXNANTM-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175201-68-0
• MDL Number: MFCD00067926
• PubChem SID: 162069553
• PubChem CID: 45933839

CALCULATED PROPERTIES

• Acid pKa: 13.471945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8963538
• LogD (pH = 7.4): 1.8966305
• Log P: 1.8966345
• Molar Refractivity: 83.3849 cm^3
• Polarizability: 32.07907 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true