(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid

• ChemBase编号: 206855
• 分子式: C28H40N4O6
• 平均质量: 528.6404
• 单一同位素质量: 528.29478502
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H40N4O6/c1-6-17(2)23(26(35)36)31-24(33)18-11-13-32(14-12-18)25(34)22(30-27(37)38-28(3,4)5)15-19-16-29-21-10-8-7-9-20(19)21/h7-10,16-18,22-23,29H,6,11-15H2,1-5H3,(H,30,37)(H,31,33)(H,35,36)/t17?,22-,23-/m0/s1
• InChIKey: VEWJVIDJCZGNJZ-CNZKWUBKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid
• IUPAC传统名: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid

登记号

• PubChem SID: 164262765
• PubChem CID: 16401707

理论计算性质

• Acid pKa: 3.9368992
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.6073478
• LogD (pH = 7.4): -0.016620254
• Log P: 3.1775396
• 摩尔折射率: 141.9673 cm^3
• 极化性: 56.479057 Å^3
• 极化表面积: 140.83 Å^2
• 可自由旋转的化学键: 11
• 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