(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoic acid; triethylamine

• ChemBase编号: 162588
• 分子式: C15H32N2O5
• 平均质量: 320.42498
• 单一同位素质量: 320.23112213
• SMILES: C([C@H](NC(=O)OC(C)(C)C)C(=O)O)CO.N(CC)(CC)CC
• Canonical SMILES: CCN(CC)CC.OCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO5.C6H15N/c1-9(2,3)15-8(14)10-6(4-5-11)7(12)13;1-4-7(5-2)6-3/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13);4-6H2,1-3H3/t6-;/m0./s1
• InChIKey: TXFLJVHFPCDKEP-RGMNGODLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoic acid; triethylamine
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-4-hydroxybutanoic acid; triethylamine
• 别名: N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine Triethylammonium Salt; (S)-2-(tert-Butoxycarbonylamino)-4-hydroxybutanoic Acid Triethylammonium Salt; N-tert-Butoxycarbonyl-L-homoserine Triethylammonium Salt; (S)-N-Boc-L-homoserine Triethylammonium Salt

登记号

• CAS号: 796072-25-8
• PubChem SID: 162256723
• PubChem CID: 46780872

理论计算性质

• Acid pKa: 3.8952835
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6838058
• LogD (pH = 7.4): -3.2895858
• Log P: -0.07356416
• 摩尔折射率: 51.7794 cm^3
• 极化性: 20.503893 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Clear Colorless Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B656250

Inhibitor for treatment of Alzheimer's disease.

参考文献

• Alper, P. B., et al.: Bioorg. Med. Chem. Lett., 16, 1486 (2006)