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

• ChemBase编号: 202487
• 分子式: C26H33N3O6S
• 平均质量: 515.62172
• 单一同位素质量: 515.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H33N3O6S/c1-17(2)22(28-36(34,35)21-11-9-18(3)10-12-21)25(31)29-15-13-20(14-16-29)24(30)27-23(26(32)33)19-7-5-4-6-8-19/h4-12,17,20,22-23,28H,13-16H2,1-3H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1
• InChIKey: BUKIYBRHWQNVOV-GOTSBHOMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258397
• PubChem CID: 16400186

理论计算性质

• Acid pKa: 3.7056596
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0019287
• LogD (pH = 7.4): -0.5083242
• Log P: 2.795283
• 摩尔折射率: 134.8868 cm^3
• 极化性: 53.14762 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 8
• 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