2-(N-methyl-1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)acetic acid

• ChemBase编号: 203889
• 分子式: C22H33N3O6S
• 平均质量: 467.57892
• 单一同位素质量: 467.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N(CC(=O)O)C)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N3O6S/c1-5-16(3)20(23-32(30,31)18-8-6-15(2)7-9-18)22(29)25-12-10-17(11-13-25)21(28)24(4)14-19(26)27/h6-9,16-17,20,23H,5,10-14H2,1-4H3,(H,26,27)/t16?,20-/m0/s1
• InChIKey: XHDMZPRSSGUXHS-FZCLLLDFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259799
• PubChem CID: 16400988

理论计算性质

• Acid pKa: 3.7801566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19428493
• LogD (pH = 7.4): -1.7447089
• Log P: 1.5270984
• 摩尔折射率: 120.0266 cm^3
• 极化性: 47.282356 Å^3
• 极化表面积: 124.09 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: Rare Derivatives of Natural Compounds