(2S)-1-[(2S)-2-{[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 167921
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C1C[C@H](N(C1)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(=O)OCCCC)C)C(=O)O
• Canonical SMILES: CCCCOC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1
• InChI: InChI=1S/C22H32N2O5/c1-3-4-15-29-22(28)18(13-12-17-9-6-5-7-10-17)23-16(2)20(25)24-14-8-11-19(24)21(26)27/h5-7,9-10,16,18-19,23H,3-4,8,11-15H2,1-2H3,(H,26,27)/t16-,18-,19-/m0/s1
• InChIKey: ANOQNYRWFAERCM-WDSOQIARSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-{[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-2-{[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid
• 别名: (S)-1-[N-[3-Phenyl-1-[(butoxycarbonyl]propyl]-L-alanyl]-L-proline Hydrochloride Salt; Enalaprilat Butyl Ester Hydrochloride Salt

登记号

• PubChem SID: 162262054
• PubChem CID: 10179377

理论计算性质

• Acid pKa: 3.6713302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2663733
• LogD (pH = 7.4): -0.08818145
• Log P: 1.5548738
• 摩尔折射率: 108.6996 cm^3
• 极化性: 43.095577 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E555385

Enalaprilat butyl ester is an impurity of Enalaprilat maleate.

参考文献

• Theohanson, et al.: J. Biol. Chem., 175, 833 (1948)