(2R)-2-acetamido-3-(4-hydroxy-3-iodophenyl)propanamide

• ChemBase编号: 159329
• 分子式: C11H13IN2O3
• 平均质量: 348.13699
• 单一同位素质量: 347.99709029
• SMILES: c1c(c(cc(c1)C[C@H](C(=O)N)NC(=O)C)I)O
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N)Cc1ccc(c(c1)I)O
• InChI: InChI=1S/C11H13IN2O3/c1-6(15)14-9(11(13)17)5-7-2-3-10(16)8(12)4-7/h2-4,9,16H,5H2,1H3,(H2,13,17)(H,14,15)/t9-/m1/s1
• InChIKey: WEEJPQQOBNMRHS-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-3-(4-hydroxy-3-iodophenyl)propanamide
• IUPAC传统名: (2R)-2-acetamido-3-(4-hydroxy-3-iodophenyl)propanamide
• 别名: (S)-α-(Acetylamino)-4-hydroxy-3-iodo-benzenepropanamide; N-Acetyl-3-iodo-L-tyrosine Amide

登记号

• CAS号: 59302-19-1
• PubChem SID: 162253464
• PubChem CID: 29970927

理论计算性质

• Log P: 0.7148982
• 摩尔折射率: 71.7257 cm^3
• 极化性: 27.87534 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.372677
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7143202
• LogD (pH = 7.4): 0.6712579

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 219-221°C

详细说明

Toronto Research Chemicals - A179410

Used in the synthesis of 3-iodo-L-thyronine and its iodinated derivatives.

参考文献

• Block, P., et al.: J. Med. Chem., 19, 1067 (1976)