(2S)-4-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}pentanoic acid

• ChemBase编号: 119483
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N2O5S/c1-13(2)12-17(19(23)24)20-18(22)15-8-10-21(11-9-15)27(25,26)16-6-4-14(3)5-7-16/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)(H,23,24)/t17-/m0/s1
• InChIKey: DZDMXECOCFIZQE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}pentanoic acid
• 别名: (S)-4-methyl-2-(1-tosylpiperidine-4-carboxamido)pentanoic acid

登记号

• PubChem SID: 162107823
• PubChem CID: 1870107

理论计算性质

• Acid pKa: 3.5230515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36119503
• LogD (pH = 7.4): -1.0376376
• Log P: 2.330752
• 摩尔折射率: 102.4034 cm^3
• 极化性: 40.515522 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true