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

• ChemBase编号: 202650
• 分子式: C22H33N3O7S
• 平均质量: 483.57832
• 单一同位素质量: 483.20392141
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N3O7S/c1-13(2)18(24-33(31,32)17-7-5-14(3)6-8-17)21(28)25-11-9-16(10-12-25)20(27)23-19(15(4)26)22(29)30/h5-8,13,15-16,18-19,24,26H,9-12H2,1-4H3,(H,23,27)(H,29,30)/t15?,18-,19-/m0/s1
• InChIKey: CJGOGSAFZRPKDE-IROOXBOJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258560
• PubChem CID: 16400279

理论计算性质

• Acid pKa: 3.6550531
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.0449756
• LogD (pH = 7.4): -2.5261745
• Log P: 0.79728305
• 摩尔折射率: 120.9853 cm^3
• 极化性: 47.947487 Å^3
• 极化表面积: 153.11 Å^2
• 可自由旋转的化学键: 8
• 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