Boc-L-methionine methyl-d1 methyl ester | 889139-76-8

• 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: Boc-L-methionine methyl-d1 methyl ester
• CAS: 889139-76-8
• 化学式: C₁₁H₂₁NO₄S
• 分子量: 264.35
• InChiKey: OOVXDDGVDXJGQX-WYGYCNNPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.81
• 重原子数：
  17.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  Boc-L-methionine methyl-d1 methyl ester 在 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 生成 Boc-L-methionine methyl-d1
  参考文献：
  名称：

  Efforts toward Developing Direct Probes of Protein Dynamics

  摘要：

  We report the first IR characterization of a single C-D bond within a protein, methyl-d1 Met80 of horse heart cytochrome c. A comparison was made to methyl-d1/d3 methionine as well as methyl-d3 Met80. We found that for methyl-d1 and the asymmetric stretches of methyl-d3, line widths/line shapes are dominated by inhomogeneous broadening, whereas the symmetric stretch of methyl-d3 has a significant homogeneous component. Vibrational energy relaxation calculations found that a significantly stronger Fermi resonance exists for the symmetric stretch than for the asymmetric stretches, thereby suggesting that a difference in intramolecular vibrational relaxation (IVR) causes the observed line width/line shape difference between the symmetric and asymmetric stretches.

  DOI：

  10.1021/ja061328g
• 作为产物：
  描述：

  4,4'-二硫代二甲基(2S,2'S)-双(2-((叔丁氧羰基羰基)氨基)丁酸二甲酯) 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 Boc-L-methionine methyl-d1 methyl ester
  参考文献：
  名称：

  Efforts toward Developing Direct Probes of Protein Dynamics

  摘要：

  We report the first IR characterization of a single C-D bond within a protein, methyl-d1 Met80 of horse heart cytochrome c. A comparison was made to methyl-d1/d3 methionine as well as methyl-d3 Met80. We found that for methyl-d1 and the asymmetric stretches of methyl-d3, line widths/line shapes are dominated by inhomogeneous broadening, whereas the symmetric stretch of methyl-d3 has a significant homogeneous component. Vibrational energy relaxation calculations found that a significantly stronger Fermi resonance exists for the symmetric stretch than for the asymmetric stretches, thereby suggesting that a difference in intramolecular vibrational relaxation (IVR) causes the observed line width/line shape difference between the symmetric and asymmetric stretches.

  DOI：

  10.1021/ja061328g