(2S)-2-amino-3-hydroxy-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

• ChemBase编号: 171369
• 分子式: C15H11I4NO5
• 平均质量: 792.86942
• 单一同位素质量: 792.68161446
• SMILES: c1(c(cc(cc1I)Oc1c(cc(cc1I)C([C@H](N)C(=O)O)O)I)I)O
• Canonical SMILES: OC(=O)[C@H](C(c1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)O)N
• InChI: InChI=1S/C15H11I4NO5/c16-7-3-6(4-8(17)13(7)22)25-14-9(18)1-5(2-10(14)19)12(21)11(20)15(23)24/h1-4,11-12,21-22H,20H2,(H,23,24)/t11-,12?/m0/s1
• InChIKey: QIFVILYTCIFAPL-PXYINDEMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• IUPAC传统名: (2S)-2-amino-3-hydroxy-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• 别名: β-[3,5-Diiodo-4-(3,5-diiodo-4-hydroxyphenoxy)phenyl]serine; β-Hydroxy Thyroxine

登记号

• CAS号: 107849-54-7
• PubChem SID: 164227279
• PubChem CID: 71749373

理论计算性质

• Acid pKa: 0.20749103
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.8033478
• LogD (pH = 7.4): 2.5118718
• Log P: 2.8083267
• 摩尔折射率: 127.9955 cm^3
• 极化性: 51.204464 Å^3
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H963600

It has been prepared for testing as possible antithyroid. It showed some thyromimetic activity.

参考文献

• Wawzone, S., et al.: J. Med. Chem., 6, 442 (1963)