2-amino-3-[6-(pyridin-2-yl)pyridin-3-yl]propanoic acid

• ChemBase编号: 162132
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: c1cnc(cc1)c1ccc(cn1)CC(N)C(=O)O
• Canonical SMILES: NC(C(=O)O)Cc1ccc(nc1)c1ccccn1
• InChI: InChI=1S/C13H13N3O2/c14-10(13(17)18)7-9-4-5-12(16-8-9)11-3-1-2-6-15-11/h1-6,8,10H,7,14H2,(H,17,18)
• InChIKey: VWTQURBMIRJISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-[6-(pyridin-2-yl)pyridin-3-yl]propanoic acid
• IUPAC传统名: 2-amino-3-[6-(pyridin-2-yl)pyridin-3-yl]propanoic acid
• 别名: (+/-)-α-Amino-[2,2'-bipyridine]-5-propanoic Acid; BpyAla; rac (2,2'-Bipyridin-5-yl)alanine

登记号

• PubChem SID: 162256267
• PubChem CID: 9794817

理论计算性质

• Acid pKa: 1.4720529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2038014
• LogD (pH = 7.4): -1.2056484
• Log P: -1.202181
• 摩尔折射率: 65.1947 cm^3
• 极化性: 27.046751 Å^3
• 极化表面积: 89.1 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 - B399200

Genetic incorporation of a metal-ion chelating amino acid into proteins as a biophysical probe.

参考文献

• Wang, L., et al.: Science, 292, 498 (2001)
• Zeng, H., et al.: Bioorg. Med. Chem. Lett., 16, 5356 (2001)