tert-butyl (2S)-2-[(2-carbamoylethyl)amino]-3-methylbutanoate

• ChemBase编号: 176993
• 分子式: C12H24N2O3
• 平均质量: 244.33056
• 单一同位素质量: 244.17869264
• SMILES: O(C(=O)[C@@H](NCCC(=O)N)C(C)C)C(C)(C)C
• Canonical SMILES: CC([C@@H](C(=O)OC(C)(C)C)NCCC(=O)N)C
• InChI: InChI=1S/C12H24N2O3/c1-8(2)10(14-7-6-9(13)15)11(16)17-12(3,4)5/h8,10,14H,6-7H2,1-5H3,(H2,13,15)/t10-/m0/s1
• InChIKey: XVZGFLXDPWEXRA-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-[(2-carbamoylethyl)amino]-3-methylbutanoate
• IUPAC传统名: tert-butyl (2S)-2-[(2-carbamoylethyl)amino]-3-methylbutanoate
• 别名: N-(3-Amino-3-oxopropyl)-L-valine 1,1-Dimethylethyl Ester; N-(3-Propanamido)-L-valine tert-Butyl Ester

登记号

• CAS号: 192725-87-4
• PubChem SID: 164232903
• PubChem CID: 71751816

理论计算性质

• Acid pKa: 16.607073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.01605684
• LogD (pH = 7.4): 0.81583786
• Log P: 0.8492714
• 摩尔折射率: 65.4484 cm^3
• 极化性: 26.347006 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 8
• 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: Off-White Solid

详细说明

Toronto Research Chemicals - P759150

Intermediate in the preparation of Lopinavir metabolites.

参考文献

• Flosi, W., et al.: Bioorg. Med. Chem., 14, 6695 (2006)