2-amino-4-(2-aminophenyl)-4-oxo(1,2-13C2)butanoic acid

• ChemBase编号: 172144
• 分子式: C10H12N2O3
• 平均质量: 211.19259857
• 单一同位素质量: 211.08853682
• SMILES: c1ccc(c(c1)C(=O)C[13CH]([15NH2])[13C](=O)O)N
• Canonical SMILES: O[13C](=O)[13CH](CC(=O)c1ccccc1N)[15NH2]
• InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/i8+1,10+1,12+1
• InChIKey: YGPSJZOEDVAXAB-SPKMFNSXSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-aminophenyl)-4-oxo(1,2-^1^3C₂)butanoic acid
• IUPAC传统名: 2-amino-4-(2-aminophenyl)-4-oxo(1,2-^1^3C₂)butanoic acid
• 别名: α,2-Diamino-γ-oxobenzenebutanoic Acid-13C2,15N; 3-Anthraniloylalanine-13C2,15N; DL-Kynurenine-13C2,15N; Kynurenin-13C2,15N; rac Kynurenine-13C2,15N

登记号

• PubChem SID: 164228054
• PubChem CID: 71749706

理论计算性质

• Acid pKa: 1.1930897
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9095553
• LogD (pH = 7.4): -1.9180446
• Log P: -1.9081919
• 摩尔折射率: 55.0502 cm^3
• 极化性: 20.958498 Å^3
• 极化表面积: 106.41 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 - K661002

A labelled tryptophan metabolite, is a precursor of kynurenic acid, which is an antagonist of N-methyl-aspartate receptor. An amino acid produced in the body from tryptophan.

参考文献

• Mitsuhashi, S., et al.: Anal. Chim. Acta, 584, 315 (1990)
• Swartz, K., et al.: J. Neurosci., 10, 2965 (1990)
• Hasegawa, H., et al.: Anal. Bioanal. Chem., 377, 886 (1990)
• Tsai, Y., et al.: Anal. Biochem., 319, 34 (1990)