(2S)-3-methyl-2-({1-[(2R)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase编号: 201708
• 分子式: C21H31N3O6S
• 平均质量: 453.55234
• 单一同位素质量: 453.19335673
• SMILES: S(=O)(=O)(N[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C21H31N3O6S/c1-13(2)18(21(27)28)22-19(25)16-9-11-24(12-10-16)20(26)15(4)23-31(29,30)17-7-5-14(3)6-8-17/h5-8,13,15-16,18,23H,9-12H2,1-4H3,(H,22,25)(H,27,28)/t15-,18+/m1/s1
• InChIKey: KWKUZCWQQCQWOJ-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({1-[(2R)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-({1-[(2R)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid

登记号

• PubChem SID: 164257618
• PubChem CID: 2028624

理论计算性质

• Acid pKa: 3.875531
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.20172258
• LogD (pH = 7.4): -1.7988822
• Log P: 1.427618
• 摩尔折射率: 115.0228 cm^3
• 极化性: 45.45251 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds