(2R,3R,4R)-2-amino-4-hydroxy-3-methylpentanoic acid

• ChemBase编号: 170598
• 分子式: C6H13NO3
• 平均质量: 147.17232
• 单一同位素质量: 147.08954328
• SMILES: C[C@H]([C@@H]([C@@H](N)C(=O)O)C)O
• Canonical SMILES: C[C@H]([C@@H]([C@H](C(=O)O)N)C)O
• InChI: InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4+,5+/m0/s1
• InChIKey: OSCCDBFHNMXNME-VPENINKCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R)-2-amino-4-hydroxy-3-methylpentanoic acid
• IUPAC传统名: (2R,3R,4R)-2-amino-4-hydroxy-3-methylpentanoic acid
• 别名: 2-Amino-2,3,5-trideoxy-3-methyl-D-xylonic Acid; (2S,3R,4S)-4-Hydroxyisoleucine Major Isomer and (2R,3R,4S)-4-Hydroxyisoleucine Minor Isomer; 4-Hydroxy Isoleucine

登记号

• CAS号: 781658-23-9
• PubChem SID: 164226508
• PubChem CID: 11535585

理论计算性质

• Acid pKa: 2.4603202
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9314756
• LogD (pH = 7.4): -2.9373093
• Log P: -2.9314218
• 摩尔折射率: 35.7416 cm^3
• 极化性: 14.5027485 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Light Yellow Solid
• 熔点: >203°C dec.

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H943570

4-Hydroxyisoleucine is used as a treatment for type II diabetes.