2-(Acetyl-benzyloxy-amino)-butyric acid benzyl ester | 112240-16-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-(Acetyl-benzyloxy-amino)-butyric acid benzyl ester
• CAS: 112240-16-1
• 化学式: C₂₀H₂₃NO₄
• 分子量: 341.407
• InChiKey: WZEPXJQUGWEYMN-UHFFFAOYSA-N

物化性质

• 沸点：
  458.7±55.0 °C(predicted)
• 密度：
  1.151±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.49
• 重原子数：
  25.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  55.84
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-(Acetyl-benzyloxy-amino)-butyric acid benzyl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 2-(N-acetyl-N-hydroxyamino)butyric acid
  参考文献：
  名称：

  Crystal and molecular structure ofN-acetylN-hydroxy α-amino acids

  摘要：

  AbstractThe crystal and molecular structures of racemic (DL) N‐acetyl‐N‐hydroxyvaline and 2‐(N‐acetyl‐N‐hydroxyamino)butyric acid have been determined from three‐dimensional X‐ray data. The crystals of both compounds are monoclinic, space group P21/a.The molecular conformation of these amino acid derivatives is similar, as far as the Φ torsion angle is concerned, but the ψ values are significantly different. In the crystal structures of both compounds, two series of intermolecular hydrogen bonds (HB's) are present: NOH…O  COH HB's link the N‐hydroxy and carboxylic groups, while OCOH…OCN HB's link the carboxylic and N‐hydroxyamidic groups.

  DOI：

  10.1002/recl.19871060503
• 作为产物：
  描述：

  2-[(Z)-Benzyloxyimino]-3-methyl-butyric acid benzyl ester 在 吡啶 、 盐酸 、 triethylamine borane 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 17.0h， 生成 2-(Acetyl-benzyloxy-amino)-butyric acid benzyl ester
  参考文献：
  名称：

  Crystal and molecular structure ofN-acetylN-hydroxy α-amino acids

  摘要：

  AbstractThe crystal and molecular structures of racemic (DL) N‐acetyl‐N‐hydroxyvaline and 2‐(N‐acetyl‐N‐hydroxyamino)butyric acid have been determined from three‐dimensional X‐ray data. The crystals of both compounds are monoclinic, space group P21/a.The molecular conformation of these amino acid derivatives is similar, as far as the Φ torsion angle is concerned, but the ψ values are significantly different. In the crystal structures of both compounds, two series of intermolecular hydrogen bonds (HB's) are present: NOH…O  COH HB's link the N‐hydroxy and carboxylic groups, while OCOH…OCN HB's link the carboxylic and N‐hydroxyamidic groups.

  DOI：

  10.1002/recl.19871060503