2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxy(1,2-13C2)propanoic acid hydrochloride

• ChemBase编号: 166895
• 分子式: C23H24ClNO5
• 平均质量: 432.87207857
• 单一同位素质量: 432.13804512
• SMILES: c1(c(ccc(c1)C([13CH]([15NH2])[13C](=O)O)O)OCc1ccccc1)OCc1ccccc1.Cl
• Canonical SMILES: O[13C](=O)[13CH](C(c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)O)[15NH2].Cl
• InChI: InChI=1S/C23H23NO5.ClH/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17;/h1-13,21-22,25H,14-15,24H2,(H,26,27);1H/i21+1,23+1,24+1
• InChIKey: QRDDBOMVDDCUHX-XTQQHKSBSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxy(1,2-^1^3C₂)propanoic acid hydrochloride
• IUPAC传统名: 2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxy(1,2-^1^3C₂)propanoic acid hydrochloride
• 别名: β-Hydroxy-3-(phenylmethoxy)-O-(benzyl)tyrosine-13C2,15N; β-Hydroxy-3-(phenylmethoxy)-O-(phenylmethyl)tyrosine-13C2,15N; 3,4-Di-O-benzyl Droxidopa-13C2,15N Hydrochloride(Mixture of Diastereomers)

登记号

• PubChem SID: 162261028
• PubChem CID: 71315921

理论计算性质

• Acid pKa: 1.4968674
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0297238
• LogD (pH = 7.4): 1.0166608
• Log P: 1.0297625
• 摩尔折射率: 108.4754 cm^3
• 极化性: 42.71859 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D417527

Protected, labelled Droxidopa.