ethyl (2R,3S)-3-[4-(benzyloxy)phenyl]-3-acetamido-2-hydroxypropanoate

• ChemBase编号: 158957
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1c(ccc(c1)[C@@H]([C@H](C(=O)OCC)O)NC(=O)C)OCc1ccccc1
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](c1ccc(cc1)OCc1ccccc1)NC(=O)C)O
• InChI: InChI=1S/C20H23NO5/c1-3-25-20(24)19(23)18(21-14(2)22)16-9-11-17(12-10-16)26-13-15-7-5-4-6-8-15/h4-12,18-19,23H,3,13H2,1-2H3,(H,21,22)/t18-,19+/m0/s1
• InChIKey: HRXCVPWHTCVYKB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3S)-3-[4-(benzyloxy)phenyl]-3-acetamido-2-hydroxypropanoate
• IUPAC传统名: ethyl (2R,3S)-3-[4-(benzyloxy)phenyl]-3-acetamido-2-hydroxypropanoate
• 别名: (αR,βS)-β-(Acetylamino)-α-hydroxy-4-(phenylmethoxy)-benzenepropanoic Acid Ethyl Ester

登记号

• CAS号: 382596-25-0
• PubChem SID: 162253092
• PubChem CID: 11046536

理论计算性质

• Acid pKa: 11.964764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0469692
• LogD (pH = 7.4): 2.0469577
• Log P: 2.0469694
• 摩尔折射率: 96.3611 cm^3
• 极化性: 37.92518 Å^3
• 极化表面积: 84.86 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: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-white Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A161380

Used in the synthesis of Paclitaxel metabolite.