2-{[2-(ethylsulfanyl)pyridin-3-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 82427
• Molecular Formular: C13H18N2O3S2
• Molecular Mass: 314.42362
• Monoisotopic Mass: 314.07588445
• SMILES: N(C(=O)c1cccnc1SCC)C(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccnc1SCC
• InChI: InChI=1S/C13H18N2O3S2/c1-3-20-12-9(5-4-7-14-12)11(16)15-10(13(17)18)6-8-19-2/h4-5,7,10H,3,6,8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: ZWPMMGBFRCEMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175201-66-8
• MDL Number: MFCD03407299
• PubChem SID: 162069546
• PubChem CID: 2778535

CALCULATED PROPERTIES

• Acid pKa: 3.5148463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.040402874
• LogD (pH = 7.4): -1.3870598
• Log P: 1.7703779
• Molar Refractivity: 83.4136 cm^3
• Polarizability: 31.833845 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true