(2R,3S,4E)-2-{[(tert-butoxy)carbonyl]amino}-1-hydroxyoctadec-4-en-3-yl benzoate

• ChemBase编号: 161306
• 分子式: C30H49NO5
• 平均质量: 503.71376
• 单一同位素质量: 503.36107367
• SMILES: OC[C@H]([C@H](/C=C/CCCCCCCCCCCCC)OC(=O)c1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@H](NC(=O)OC(C)(C)C)CO)OC(=O)c1ccccc1
• InChI: InChI=1S/C30H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(35-28(33)25-21-18-17-19-22-25)26(24-32)31-29(34)36-30(2,3)4/h17-23,26-27,32H,5-16,24H2,1-4H3,(H,31,34)/b23-20+/t26-,27+/m1/s1
• InChIKey: GJCJNLOYMRJWLR-GLPSRTLHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4E)-2-{[(tert-butoxy)carbonyl]amino}-1-hydroxyoctadec-4-en-3-yl benzoate
• IUPAC传统名: (2R,3S,4E)-2-[(tert-butoxycarbonyl)amino]-1-hydroxyoctadec-4-en-3-yl benzoate
• 别名: N-[(1S,2R,3E)-2-(Benzoyloxy)-1-(hydroxymethyl)-3-heptadecen-1-yl]carbamic Acid 1,1-Dimethylethyl Ester; (2S,3R,4E)-3-Benzoyl-2-tert-butyloxycarbonylamino-4-octadecen-1,3-diol

登记号

• CAS号: 299172-59-1
• PubChem SID: 162255441
• PubChem CID: 71313715

理论计算性质

• Acid pKa: 13.705868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 8.553977
• LogD (pH = 7.4): 8.553977
• Log P: 8.553977
• 摩尔折射率: 146.587 cm^3
• 极化性: 57.541935 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Crystalline Solid

参考文献

• Kinjo, Y., et al.: Chem. Biol., 15, 654 (2008)