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

• ChemBase编号: 162587
• 分子式: C21H40N2O5
• 平均质量: 400.5527
• 单一同位素质量: 400.29372239
• SMILES: C([C@H](NC(=O)OC(C)(C)C)C(=O)O)CO.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C9H17NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)15-8(14)10-6(4-5-11)7(12)13/h11-13H,1-10H2;6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t;6-/m.0/s1
• InChIKey: LIXHXJSPZIZVJY-ZCMDIHMWSA-N

名称和登记号

名称

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

登记号

• CAS号: 63491-82-7
• PubChem SID: 162256722
• PubChem CID: 46780871

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: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid

详细说明

Toronto Research Chemicals - B656240

Inhibitor for treatment of Alzheimer's disease.

参考文献

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