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

• ChemBase编号: 202413
• 分子式: C20H29N3O6S2
• 平均质量: 471.59076
• 单一同位素质量: 471.14977766
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)O)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O6S2/c1-14-3-5-16(6-4-14)31(28,29)22-17(9-12-30-2)20(27)23-10-7-15(8-11-23)19(26)21-13-18(24)25/h3-6,15,17,22H,7-13H2,1-2H3,(H,21,26)(H,24,25)/t17-/m0/s1
• InChIKey: XXYWPGOFJCDZTI-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258323
• PubChem CID: 16400145

理论计算性质

• Acid pKa: 3.6973376
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1786088
• LogD (pH = 7.4): -2.684178
• Log P: 0.6227869
• 摩尔折射率: 118.622 cm^3
• 极化性: 46.688473 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds