(2R,3R)-2-[(2R)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]-3-hydroxybutanoic acid

• ChemBase编号: 3769
• 分子式: C15H18I2N2O6
• 平均质量: 576.12216
• 单一同位素质量: 575.92543231
• SMILES: C[C@@H](O)[C@@H](NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)[C@H](O)C)Cc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11-,12-/m1/s1
• InChIKey: TWMKRGDZEJLDDH-JPWUCKPDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-[(2R)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]-3-hydroxybutanoic acid
• IUPAC传统名: @threonine derivative
• 别名: Threonine Derivative

登记号

• PubChem SID: 160967206; 46505151
• PubChem CID: 17754049

理论计算性质

JChem

• Acid pKa: 2.5692692
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.5572606
• LogD (pH = 7.4): -2.5992427
• Log P: 1.2839314
• 摩尔折射率: 106.5259 cm^3
• 极化性: 42.00416 Å^3
• 极化表面积: 135.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.42
• LOG S: -3.56
• 溶解度: 1.58e-01 g/l

详细说明

DrugBank - DB04150

Drug information: experimental