(2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)butanedioic acid

• ChemBase编号: 202618
• 分子式: C26H31N3O8S
• 平均质量: 545.60464
• 单一同位素质量: 545.18318597
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O8S/c1-17-7-9-20(10-8-17)38(36,37)28-21(15-18-5-3-2-4-6-18)25(33)29-13-11-19(12-14-29)24(32)27-22(26(34)35)16-23(30)31/h2-10,19,21-22,28H,11-16H2,1H3,(H,27,32)(H,30,31)(H,34,35)/t21-,22-/m0/s1
• InChIKey: QGYPSDQPKQGWJK-VXKWHMMOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258528
• PubChem CID: 16400258

理论计算性质

• Acid pKa: 3.4777706
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.75082797
• LogD (pH = 7.4): -3.7129352
• Log P: 1.5546372
• 摩尔折射率: 136.6816 cm^3
• 极化性: 53.753918 Å^3
• 极化表面积: 170.18 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