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

• ChemBase编号: 82426
• 分子式: C14H20N2O3S2
• 平均质量: 328.4502
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• Acid pKa: 13.461442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1494079
• LogD (pH = 7.4): 2.1496608
• Log P: 2.1496644
• 摩尔折射率: 88.1827 cm^3
• 极化性: 33.913826 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true