benzyl (2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoate

• ChemBase编号: 163298
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C([C@@H](C(=O)OCc1ccccc1)NC(=O)NC(C)(C)C)(C)(C)C
• Canonical SMILES: O=C([C@H](C(C)(C)C)NC(=O)NC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-17(2,3)14(19-16(22)20-18(4,5)6)15(21)23-12-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3,(H2,19,20,22)/t14-/m1/s1
• InChIKey: VFJNNOVHPJIYJK-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoate
• IUPAC传统名: benzyl (2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoate
• 别名: (2S)-2-(tert-Butylaminocarbonylamino)-3,3-dimethylbutanoic Acid Benzyl Ester; N-[[(1,1-Dimethylethyl)amino]carbonyl]-3-methyl-L-valine Benzyl Ester; N-tert-Butylcarbamoyl-L-tert-leucine Benzyl Ester

登记号

• PubChem SID: 162257433
• PubChem CID: 71314375

理论计算性质

• Acid pKa: 14.879165
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3200886
• LogD (pH = 7.4): 3.3200886
• Log P: 3.3200886
• 摩尔折射率: 90.0955 cm^3
• 极化性: 35.5313 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - B690785

Reagent in the preparation of therapeutic agents.