(2S)-8-{[(tert-butoxy)carbonyl]amino}-2-(1H-indol-3-yl)octanoic acid

• ChemBase编号: 4635
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: OC(=O)[C@H](c1c[nH]c2ccccc12)CCCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
• InChIKey: AWVCKFLATUTBCX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-{[(tert-butoxy)carbonyl]amino}-2-(1H-indol-3-yl)octanoic acid
• IUPAC传统名: (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
• 别名: (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid

登记号

• PubChem SID: 99443453; 160968067
• PubChem CID: 24768548

理论计算性质

JChem

• Acid pKa: 4.760362
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6125267
• LogD (pH = 7.4): 1.8361362
• Log P: 4.424123
• 摩尔折射率: 104.4908 cm^3
• 极化性: 41.875565 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.29
• LOG S: -5.09
• 溶解度: 3.03e-03 g/l

详细说明

DrugBank - DB06982

Drug information: experimental