2-[2-(2H5)phenylacetamido]acetic acid

• ChemBase编号: 176404
• 分子式: C10H11NO3
• 平均质量: 193.19924
• 单一同位素质量: 193.07389322
• SMILES: N(C(=O)Cc1ccccc1)CC(=O)O
• Canonical SMILES: O=C(Cc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: UTYVDVLMYQPLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(^2H₅)phenylacetamido]acetic acid
• IUPAC传统名: [2-(^2H₅)phenylacetamido]acetic acid
• 别名: Phenaceturic Acid-d5; N-Phenacetyl-d5-glycine; NSC 408424-d5; NSC 92778-d5; Phenacetyl-d5-glycine; N-(Phenylacetyl-d5)glycine

登记号

• PubChem SID: 164232314
• PubChem CID: 46782722

理论计算性质

• Acid pKa: 3.985264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0179237
• LogD (pH = 7.4): -2.66175
• Log P: 0.50571084
• 摩尔折射率: 50.1691 cm^3
• 极化性: 19.462988 Å^3
• 极化表面积: 66.4 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 - P306552

A labelled metabolite of carboxylic acid.

参考文献

• Bardsley, W., et al.: Biochem. J., 122, 557 (1971)
• Kim, J., et al.: Biosci. Biotechnol. Biochem., 69, 1331 (1971)
• Kopka, J., et al.: J. Biotechnol., 124, 312 (1971)