(2S,3R,4S)-6-(acetyloxy)-4-{[(tert-butoxy)carbonyl]amino}-2-methyloxan-3-yl acetate

• ChemBase编号: 162459
• 分子式: C15H25NO7
• 平均质量: 331.3615
• 单一同位素质量: 331.16310215
• SMILES: [C@@H]1([C@@H]([C@@H](CC(O1)OC(=O)C)NC(=O)OC(C)(C)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](C)OC(C[C@H]1NC(=O)OC(C)(C)C)OC(=O)C
• InChI: InChI=1S/C15H25NO7/c1-8-13(22-10(3)18)11(7-12(20-8)21-9(2)17)16-14(19)23-15(4,5)6/h8,11-13H,7H2,1-6H3,(H,16,19)/t8-,11-,12?,13-/m0/s1
• InChIKey: XMWAAIWBIJWLLA-WSDIOJHHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S)-6-(acetyloxy)-4-{[(tert-butoxy)carbonyl]amino}-2-methyloxan-3-yl acetate
• IUPAC传统名: (2S,3R,4S)-6-(acetyloxy)-4-[(tert-butoxycarbonyl)amino]-2-methyloxan-3-yl acetate
• 别名: N-Boc-L-acosamine Diacetate (2:1 α:β Mixture)

登记号

• PubChem SID: 162256594
• PubChem CID: 71314130

理论计算性质

• Acid pKa: 13.857008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2824752
• LogD (pH = 7.4): 1.2824751
• Log P: 1.2824752
• 摩尔折射率: 77.7025 cm^3
• 极化性: 31.92216 Å^3
• 极化表面积: 100.16 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; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B600125

A Boc-protected amino sugar component of the antibiotic, actinodin.