2-[4-({[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1-formyl-1H-indol-3-yl)propanoyl]oxy}methyl)phenyl]acetic acid

• ChemBase编号: 81976
• 分子式: C26H28N2O7
• 平均质量: 480.50972
• 单一同位素质量: 480.18965125
• SMILES: n1(cc(c2ccccc12)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(cc1)CC(=O)O)C=O
• Canonical SMILES: O=Cn1cc(c2c1cccc2)C[C@H](C(=O)OCc1ccc(cc1)CC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H28N2O7/c1-26(2,3)35-25(33)27-21(13-19-14-28(16-29)22-7-5-4-6-20(19)22)24(32)34-15-18-10-8-17(9-11-18)12-23(30)31/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,27,33)(H,30,31)/t21-/m1/s1
• InChIKey: KXSHXEKPKLNQRI-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1-formyl-1H-indol-3-yl)propanoyl]oxy}methyl)phenyl]acetic acid
• IUPAC传统名: [4-({[(2R)-2-[(tert-butoxycarbonyl)amino]-3-(1-formylindol-3-yl)propanoyl]oxy}methyl)phenyl]acetic acid
• 别名: 2-[4-({[2-[(tert-butoxycarbonyl)amino]-3-(1-formyl-1H-indol-3-yl)propanoyl]oxy}methyl)phenyl]acetic acid

登记号

• MDL号: MFCD00278509
• PubChem SID: 162069095
• PubChem CID: 44118933

理论计算性质

• Acid pKa: 3.9208872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8621311
• LogD (pH = 7.4): 0.24502496
• Log P: 3.4477003
• 摩尔折射率: 126.5449 cm^3
• 极化性: 50.463764 Å^3
• 极化表面积: 123.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true