2-heptanamidoacetic acid

• ChemBase编号: 169869
• 分子式: C9H17NO3
• 平均质量: 187.23618
• 单一同位素质量: 187.12084341
• SMILES: OC(=O)CNC(=O)CCCCCC
• Canonical SMILES: CCCCCCC(=O)NCC(=O)O
• InChI: InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
• InChIKey: RNFCYFVPNIXAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-heptanamidoacetic acid
• IUPAC传统名: heptanamidoacetic acid
• 别名: N-(1-Oxoheptyl)glycine; (Heptanoylamino)acetic Acid; 2-(Heptanoylamino)acetic Acid; N-(carboxymethyl)heptanamide; N-Heptanoylglycine

登记号

• CAS号: 23783-23-5
• PubChem SID: 162264001
• PubChem CID: 10932172

理论计算性质

• Acid pKa: 4.0466223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3145985
• LogD (pH = 7.4): -1.9815423
• Log P: 1.1501815
• 摩尔折射率: 48.4781 cm^3
• 极化性: 19.073683 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H281155

An acylglycine present in urniary excretion that can be analyzed and be used as diagnostic tool for metabolic disorders, complementary to organic acids and acylcarnitine profiles.

参考文献

• Bonafe, L. et al.: Mol. Genetics Metab., 69, 302 (2000)