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

• ChemBase编号: 203576
• 分子式: C22H33N3O7S2
• 平均质量: 515.64332
• 单一同位素质量: 515.17599241
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O7S2/c1-14-4-6-17(7-5-14)34(31,32)24-18(10-13-33-3)21(28)25-11-8-16(9-12-25)20(27)23-19(15(2)26)22(29)30/h4-7,15-16,18-19,24,26H,8-13H2,1-3H3,(H,23,27)(H,29,30)/t15?,18-,19-/m0/s1
• InChIKey: CCDXPQWFUOMAOR-IROOXBOJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259486
• PubChem CID: 16400807

理论计算性质

• Acid pKa: 3.6550531
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.2810425
• LogD (pH = 7.4): -2.7622411
• Log P: 0.5612162
• 摩尔折射率: 129.0784 cm^3
• 极化性: 51.011993 Å^3
• 极化表面积: 153.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds