2-{[3-(2H3)methyl(2H4)phenyl]formamido}acetic acid

• ChemBase编号: 173770
• 分子式: C10H11NO3
• 平均质量: 193.19924
• 单一同位素质量: 193.07389322
• SMILES: c1cc(cc(c1)C(=O)NCC(=O)O)C
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
• InChIKey: YKAKNMHEIJUKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(^2H₃)methyl(^2H₄)phenyl]formamido}acetic acid
• IUPAC传统名: {[3-(^2H₃)methyl(^2H₄)phenyl]formamido}acetic acid
• 别名: N-(3-Methylbenzoyl)glycine-d7; m-Methylhippuric Acid-d7; m-Toluric Acid-d7; NSC 201735-d7; 3-Methyl Hippuric Acid-d7

登记号

• PubChem SID: 164229680
• PubChem CID: 46782263

理论计算性质

• Acid pKa: 3.7436254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7176986
• LogD (pH = 7.4): -2.2484045
• Log P: 1.0389669
• 摩尔折射率: 51.1589 cm^3
• 极化性: 19.255352 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

详细说明

Toronto Research Chemicals - M311987

Α substituted labelled hippurate analog as substrates and inhibitor of peptidylglycine α-hydroxylating monooxygenase (PHM).

参考文献

• Kruse, L., et al.: J. Med. Chem., 33, 781 (1990)
• Jeng, A., et al.: J. Biol. Chem., 272, 14666 (1990)
• Schally, A., et al.: Horm. Metab. Res., 40, 315 (1990)