2-(2-methylpropanamido)acetic acid

• ChemBase编号: 45784
• 分子式: C6H11NO3
• 平均质量: 145.15644
• 单一同位素质量: 145.07389322
• SMILES: C(=O)(NCC(=O)O)C(C)C
• Canonical SMILES: CC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)
• InChIKey: DCICDMMXFIELDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropanamido)acetic acid
• IUPAC传统名: isobutyrylglycine
• 别名: (isobutyrylamino)acetic acid; N-(2-methyl-1-oxopropyl)glycine; N-Isobutyrylglycine; N-Isobutyrylglycine; 2-(Isobutyrylamino)acetic acid

登记号

• CAS号: 15926-18-8
• MDL号: MFCD09043666
• PubChem SID: 162050547
• PubChem CID: 10855600

理论计算性质

• Acid pKa: 4.0629897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5342175
• LogD (pH = 7.4): -3.2069423
• Log P: -0.08510683
• 摩尔折射率: 34.6486 cm^3
• 极化性: 13.605074 Å^3
• 极化表面积: 66.4 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

• 熔点: 108 - 110°C
• 疏水性(logP): -0.069

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - I780750

N-Isobutyrylglycine detection is a useful diagnostic tool in the diagnosis of many organic acidemias and mitochondrial fatty acid β-oxidation defects. N-Isobutyrylglycine detection is also used in the diagnosis of isobutyryl-CoA dehydrogenase deficiency.

参考文献

• Costa, C. G. et al.: J. Pharmac. Biomed. Anal., 21, 1215 (2000)
• Bonafe, L. et al.: Mol. Gen. Metab., 69, 311 (2000)
• Sass, J. et al.: J. Inher. Metab. Dis., 27, 741 (2000)