methyl (2R)-3-(4-methoxyphenyl)-2-methyl-2-(phenylformamido)propanoate

• ChemBase编号: 161143
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1cc(ccc1C[C@](C(=O)OC)(NC(=O)c1ccccc1)C)OC
• Canonical SMILES: COC(=O)[C@@](Cc1ccc(cc1)OC)(NC(=O)c1ccccc1)C
• InChI: InChI=1S/C19H21NO4/c1-19(18(22)24-3,13-14-9-11-16(23-2)12-10-14)20-17(21)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,20,21)/t19-/m1/s1
• InChIKey: LQQDNGJQNODLOJ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-3-(4-methoxyphenyl)-2-methyl-2-(phenylformamido)propanoate
• IUPAC传统名: methyl (2R)-3-(4-methoxyphenyl)-2-methyl-2-(phenylformamido)propanoate
• 别名: N-Benzoyl-O,α-dimethyl-D-tyrosine Methyl Ester

登记号

• CAS号: 172168-14-8
• PubChem SID: 162255278
• PubChem CID: 29972579

理论计算性质

• Acid pKa: 15.123466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1716247
• LogD (pH = 7.4): 3.1716247
• Log P: 3.1716247
• 摩尔折射率: 91.1762 cm^3
• 极化性: 35.245018 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B122100

An intermediate for the preparation of D-α-Methyltyrosine.

参考文献

• Obrecht, D., et al.: Helv. Chim. Acta, 78, 1567 (1995).