methyl (2S)-2-amino-3-[4-hydroxy-3-(2H3)methoxyphenyl]propanoate

• ChemBase编号: 173611
• 分子式: C11H15NO4
• 平均质量: 225.2411
• 单一同位素质量: 225.10010797
• SMILES: c1c(c(ccc1C[C@H](N)C(=O)OC)O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(c(c1)OC)O)N
• InChI: InChI=1S/C11H15NO4/c1-15-10-6-7(3-4-9(10)13)5-8(12)11(14)16-2/h3-4,6,8,13H,5,12H2,1-2H3/t8-/m0/s1
• InChIKey: OSGOAQVFZXVPBZ-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-amino-3-[4-hydroxy-3-(^2H₃)methoxyphenyl]propanoate
• IUPAC传统名: methyl (2S)-2-amino-3-[4-hydroxy-3-(^2H₃)methoxyphenyl]propanoate
• 别名: 3-Methoxy-d3-L-tyrosine Methyl Ester; 3-O-Methyl-L-DOPA-d3 Methyl Ester

登记号

• PubChem SID: 164229521
• PubChem CID: 71750297

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71268123
• LogD (pH = 7.4): 0.62339306
• Log P: 0.76227254
• 摩尔折射率: 58.3295 cm^3
• 极化性: 23.134745 Å^3
• 极化表面积: 81.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.944875

分子性质

理化性质

• 溶解度: Methanol
• 外观: Grey Solid

详细说明

Toronto Research Chemicals - M303822

Protected labelled 3-O-Methyl-L-DOPA (M303815). 3-O-Methyl-L-DOPA is the major metabolite of L-DOPA via catechol O-methyltransferase (COMT). 3-Methoxy-L-tyrosine is neither a substrate for nor an inhibitor of L-amino acid decarboxylase activity. Inhibitio

参考文献

• Soares-da Silva, P., et al.: Brain Res., 863, 293 (2000)
• Deleu, D., et al.: Clin. Pharmacokinet., 41, 261 (2000)