(2S,4S)-2-amino-4-hydroxypentanedioic acid

• ChemBase编号: 170615
• 分子式: C5H9NO5
• 平均质量: 163.12866
• 单一同位素质量: 163.04807239
• SMILES: [C@@H](C[C@H](N)C(=O)O)(O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](C[C@@H](C(=O)O)O)N
• InChI: InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1
• InChIKey: HBDWQSHEVMSFGY-HRFVKAFMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-2-amino-4-hydroxypentanedioic acid
• IUPAC传统名: (4S)-4-hydroxy-L-glutamic acid
• 别名: L-allo-γ-Hydroxyglutamate; threo-γ-Hydroxy-L-glutamic Acid; H-(2S,4S)-Glu(g-OH)-OH; (2S,4S)-4-Hydroxy-L-glutamic Acid; (4S)-4-Hydroxy-L-glutamic Acid; (2S,4S)-g-4-Hydroxy-L-glutamic Acid; L-threo-4-Hydroxyglutamic Acid; threo-4-Hydroxy-L-glutamic Acid; L-allo-4-Hydroxyglutamic acid

登记号

• CAS号: 3913-68-6
• PubChem SID: 164226525
• PubChem CID: 192790

理论计算性质

• Acid pKa: 1.6839758
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.022153
• LogD (pH = 7.4): -7.4839425
• Log P: -4.2460003
• 摩尔折射率: 32.7363 cm^3
• 极化性: 13.411831 Å^3
• 极化表面积: 120.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942555

(2S,4S)-4-Hydroxy-L-glutamic Acid is a metabolite of Glutamic acid (G596960).

参考文献

• Hampson, D., et al.: J. Biol. Chem., 274, 33488 (1999)
• Jensen, A., et al.: Eur. J. Pharmacol., 397, 247 (1999)