(2S,3R)-3-(2H-1,3-benzodioxol-5-yl)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoic acid

• ChemBase编号: 161702
• 分子式: C18H17NO7
• 平均质量: 359.33008
• 单一同位素质量: 359.10050189
• SMILES: c12c(ccc(c1)[C@H]([C@H](NC(=O)OCc1ccccc1)C(=O)O)O)OCO2
• Canonical SMILES: O=C(N[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C18H17NO7/c20-16(12-6-7-13-14(8-12)26-10-25-13)15(17(21)22)19-18(23)24-9-11-4-2-1-3-5-11/h1-8,15-16,20H,9-10H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
• InChIKey: PHFXRWNRHDASFI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-(2H-1,3-benzodioxol-5-yl)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoic acid
• IUPAC传统名: (2S,3R)-3-(2H-1,3-benzodioxol-5-yl)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoic acid
• 别名: (R,S)-rel-α-Amino-N-benzyloxycarbonyl-β-hydroxy-1,3-benzodioxole-5-propanoic Acid; N-Benzyloxycarbonyl DL-threo-β-(3,4-Methylenedioxyphenyl)serine

登记号

• PubChem SID: 162255837
• PubChem CID: 13291946

理论计算性质

• Acid pKa: 3.2544339
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.28154278
• LogD (pH = 7.4): -1.490898
• Log P: 1.9444633
• 摩尔折射率: 87.7707 cm^3
• 极化性: 34.72815 Å^3
• 极化表面积: 114.32 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: Chloroform
• 外观: White Solid

详细说明

Toronto Research Chemicals - B285903

Intermediate in the preparation of DL-threo-Droxidopa, an antiparkinsonian.