ethyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoate

• ChemBase编号: 162589
• 分子式: C11H21NO5
• 平均质量: 247.28814
• 单一同位素质量: 247.14197278
• SMILES: C([C@@H](C(=O)OCC)NC(=O)OC(C)(C)C)CO
• Canonical SMILES: OCC[C@@H](C(=O)OCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO5/c1-5-16-9(14)8(6-7-13)12-10(15)17-11(2,3)4/h8,13H,5-7H2,1-4H3,(H,12,15)/t8-/m0/s1
• InChIKey: HTGDPHFPHJVSEC-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoate
• IUPAC传统名: ethyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-hydroxybutanoate
• 别名: N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine Ethyl Ester; (S)-N-Boc-L-homoserine Ethyl Ester

登记号

• CAS号: 147325-09-5
• PubChem SID: 162256724
• PubChem CID: 29974661

理论计算性质

• Acid pKa: 13.420629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42913786
• LogD (pH = 7.4): 0.4291375
• Log P: 0.42913786
• 摩尔折射率: 61.2971 cm^3
• 极化性: 24.379168 Å^3
• 极化表面积: 84.86 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; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow
• 熔点: 54-56°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B656255

Amino acid derivative useful for the treatment of Alzheimer's disease.

参考文献

• Wang, G., et al.: Bioorg. Med. Chem. Lett., 2, 1665 (1992)
• Yan, R., et al.: Nature, 402, 533 (1992)