(4S)-3-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

• ChemBase编号: 798395
• 分子式: C20H27N3O6
• 平均质量: 405.44488
• 单一同位素质量: 405.1899856
• SMILES: N1(C(=O)N([C@@H](C1)C(=O)O)C(=O)[C@@H](NC(CCc1ccccc1)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)C(N[C@H](C(=O)N1C(=O)N(C[C@H]1C(=O)O)C)C)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15?,16-/m0/s1
• InChIKey: KLZWOWYOHUKJIG-VFDRBLODSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
• IUPAC传统名: (4S)-3-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
• 别名: (s)-3-(n-((s)-1-ethoxycarbonyl-3-phenylpropyl)-l-alanyl)-1-methyl-2-oxoimidazoline-4-carboxylic acid

登记号

• CAS号: 89371-37-9

理论计算性质

• Acid pKa: 3.49404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5581398
• LogD (pH = 7.4): -1.8135221
• Log P: -0.23491833
• 摩尔折射率: 103.2039 cm^3
• 极化性: 40.69094 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%