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

• ChemBase编号: 202247
• 分子式: C23H35N3O6S2
• 平均质量: 513.6705
• 单一同位素质量: 513.19672786
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H35N3O6S2/c1-15(2)20(23(29)30)24-21(27)17-9-12-26(13-10-17)22(28)19(11-14-33-4)25-34(31,32)18-7-5-16(3)6-8-18/h5-8,15,17,19-20,25H,9-14H2,1-4H3,(H,24,27)(H,29,30)/t19-,20-/m0/s1
• InChIKey: JWKYKNSNJGGLQI-PMACEKPBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258157
• PubChem CID: 16400044

理论计算性质

• Acid pKa: 3.875531
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.44970578
• LogD (pH = 7.4): -1.1474547
• Log P: 2.0790462
• 摩尔折射率: 132.1115 cm^3
• 极化性: 52.178406 Å^3
• 极化表面积: 132.88 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