(2S)-2-{[(2S)-1-(benzyloxy)-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid

• ChemBase编号: 161731
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(CC[C@@H](C(=O)OCc2ccccc2)N[C@@H](C)C(=O)O)ccccc1
• Canonical SMILES: O=C([C@@H](N[C@H](C(=O)O)C)CCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C20H23NO4/c1-15(19(22)23)21-18(13-12-16-8-4-2-5-9-16)20(24)25-14-17-10-6-3-7-11-17/h2-11,15,18,21H,12-14H2,1H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: RLFXILKNOGXPCT-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2S)-1-(benzyloxy)-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid
• IUPAC传统名: (2S)-2-{[(2S)-1-(benzyloxy)-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid
• 别名: α-[[(1S)-1-carboxyethyl]amino]benzenebutanoic Acid Mono(phenylmethyl) Ester; (2S)-2-[N-[(1S)-1-(benzyloxycarbonyl)-3-phenylpropyl]amino]propionic Acid; N-[1-(S)-Benzyloxycarbonyl-3-phenylpropyl]-L-alanine

登记号

• CAS号: 89371-42-6
• PubChem SID: 162255866
• PubChem CID: 14804503

理论计算性质

• Acid pKa: 3.162666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2286248
• LogD (pH = 7.4): 0.80063766
• Log P: 2.4624848
• 摩尔折射率: 94.4521 cm^3
• 极化性: 37.450935 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B286005

Intermediate in the preparation of Imidaprilat

参考文献

• Bennion, C., et al.: J. Med. Chem., 34, 439 (1991)