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

• ChemBase编号: 202459
• 分子式: C27H35N3O6S
• 平均质量: 529.6483
• 单一同位素质量: 529.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H35N3O6S/c1-18(2)24(27(33)34)28-25(31)21-13-15-30(16-14-21)26(32)23(17-20-7-5-4-6-8-20)29-37(35,36)22-11-9-19(3)10-12-22/h4-12,18,21,23-24,29H,13-17H2,1-3H3,(H,28,31)(H,33,34)/t23-,24-/m0/s1
• InChIKey: QCHMBXQYVAIKOY-ZEQRLZLVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258369
• PubChem CID: 16400164

理论计算性质

• Acid pKa: 3.875531
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4546038
• LogD (pH = 7.4): -0.14255768
• Log P: 3.0839443
• 摩尔折射率: 139.6418 cm^3
• 极化性: 54.985897 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds