(2S)-4-hydroxy-1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 203927
• 分子式: C24H35N3O7S
• 平均质量: 509.6156
• 单一同位素质量: 509.21957148
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2[C@H](C(=O)O)CC(C2)O)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N1CC(C[C@H]1C(=O)O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H35N3O7S/c1-4-16(3)21(25-35(33,34)19-7-5-15(2)6-8-19)23(30)26-11-9-17(10-12-26)22(29)27-14-18(28)13-20(27)24(31)32/h5-8,16-18,20-21,25,28H,4,9-14H2,1-3H3,(H,31,32)/t16?,18?,20-,21-/m0/s1
• InChIKey: PGBWCFBCRNWYDZ-NGKMOHNRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-hydroxy-1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-4-hydroxy-1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164259837
• PubChem CID: 16401012

理论计算性质

• Acid pKa: 3.643101
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.85664815
• LogD (pH = 7.4): -2.3307853
• Log P: 0.9971546
• 摩尔折射率: 128.6308 cm^3
• 极化性: 50.89187 Å^3
• 极化表面积: 144.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds