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

• ChemBase ID: 82436
• Molecular Formular: C12H16N2O3S2
• Molecular Mass: 300.39704
• Monoisotopic Mass: 300.06023438
• SMILES: N(C(=O)c1cccnc1SC)C(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccnc1SC
• InChI: InChI=1S/C12H16N2O3S2/c1-18-7-5-9(12(16)17)14-10(15)8-4-3-6-13-11(8)19-2/h3-4,6,9H,5,7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: HSEYYGFJBLWFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175201-70-4
• MDL Number: MFCD03407303
• PubChem SID: 162069555
• PubChem CID: 2778555

CALCULATED PROPERTIES

• Acid pKa: 3.4590554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36829773
• LogD (pH = 7.4): -1.6600935
• Log P: 1.4812664
• Molar Refractivity: 78.6158 cm^3
• Polarizability: 30.00157 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true