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

• ChemBase编号: 82427
• 分子式: C13H18N2O3S2
• 平均质量: 314.42362
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[2-(ethylsulfanyl)pyridin-3-yl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{[2-(ethylsulfanyl)pyridin-3-yl]formamido}-4-(methylsulfanyl)butanoic acid
• 别名: 2-({[2-(ethylthio)-3-pyridyl]carbonyl}amino)-4-(methylthio)butanoic acid

登记号

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

理论计算性质

• Acid pKa: 3.5148463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.040402874
• LogD (pH = 7.4): -1.3870598
• Log P: 1.7703779
• 摩尔折射率: 83.4136 cm^3
• 极化性: 31.833845 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true