(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-formamidopropanoic acid

• ChemBase编号: 169379
• 分子式: C10H9I2NO4
• 平均质量: 460.9917
• 单一同位素质量: 460.86210377
• SMILES: c1(c(c(cc(c1)C[C@H](NC=O)C(=O)O)I)O)I
• Canonical SMILES: O=CN[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C10H9I2NO4/c11-6-1-5(2-7(12)9(6)15)3-8(10(16)17)13-4-14/h1-2,4,8,15H,3H2,(H,13,14)(H,16,17)/t8-/m0/s1
• InChIKey: VHMVURRYXKQJID-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-formamidopropanoic acid
• IUPAC传统名: (2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-formamidopropanoic acid
• 别名: (S)-2-Formamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic Acid; N-Formyl-3,5-diiodo-L-tyrosine

登记号

• CAS号: 906327-16-0
• PubChem SID: 162263511
• PubChem CID: 71316937

理论计算性质

• Acid pKa: 2.2123897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6966434
• LogD (pH = 7.4): -1.4922954
• Log P: 2.4020865
• 摩尔折射率: 78.7755 cm^3
• 极化性: 30.992472 Å^3
• 极化表面积: 86.63 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 - F699200

N-Formyl-3,5-diiodo-L-tyrosine is an impurity of Thyroxine (T425600).

参考文献

• Allen, G.R., et al.: J. Med. Pharmaceut. Chem., 2, 391 (1960)