2-(N-acetylacetamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 108641
• 分子式: C13H15NO5
• 平均质量: 265.2619
• 单一同位素质量: 265.09502259
• SMILES: CC(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)C(N(C(=O)C)C(=O)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C13H15NO5/c1-8(15)14(9(2)16)12(13(18)19)7-10-3-5-11(17)6-4-10/h3-6,12,17H,7H2,1-2H3,(H,18,19)
• InChIKey: FYRDMHPFTLJLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(N-acetylacetamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: 2-(N-acetylacetamido)-3-(4-hydroxyphenyl)propanoic acid
• 别名: N-DIACETYL-DL-TYROSINE

登记号

• PubChem SID: 162106206
• PubChem CID: 44135509

理论计算性质

• Acid pKa: 3.5960965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3176606
• LogD (pH = 7.4): -2.7662728
• Log P: 0.58150464
• 摩尔折射率: 66.1069 cm^3
• 极化性: 25.706459 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05208163

MP Biomedicals Rare Chemical collection