2-(2-{2-[2-(4-Cyano-benzoylamino)-2-methyl-propionylamino]-2-methyl-propionylamino}-2-methyl-propionylamino)-2-methyl-propionic acid tert-butyl ester | 843612-90-8

• 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: 2-(2-{2-[2-(4-Cyano-benzoylamino)-2-methyl-propionylamino]-2-methyl-propionylamino}-2-methyl-propionylamino)-2-methyl-propionic acid tert-butyl ester
• CAS: 843612-90-8
• 化学式: C₂₈H₄₁N₅O₆
• 分子量: 543.663
• InChiKey: QZFFRDMKWZZKDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  39.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  166.49
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-(2-{2-[2-(4-Cyano-benzoylamino)-2-methyl-propionylamino]-2-methyl-propionylamino}-2-methyl-propionylamino)-2-methyl-propionic acid tert-butyl ester 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 52.0h， 生成 N-[1-[[1-[[1-(2-tert-butylperoxypropan-2-ylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-cyanobenzamide
  参考文献：
  名称：

  Evidence Against the Hopping Mechanism as an Important Electron Transfer Pathway for Conformationally Constrained Oligopeptides

  摘要：

  The rate constant of intramolecular electron transfer through oligopeptides based on the alpha-aminoisobutyric acid residue was determined as a function of the peptide length and found to depend weakly on the donor-acceptor separation. By measuring the electron-transfer activation energy and estimating the energy gap between donor and bridge, we were able to discard the electron hopping mechanism.

  DOI：

  10.1021/ja043607e
• 作为产物：
  描述：

  Benzyloxycarbonyl-(α-methyl-alanyl)-(α-methyl-alanyl)-(α-methyl-alanyl)-(α-methyl-alanin)-tert.-butylester 在 钯 N-羟基-7-氮杂苯并三氮唑 、 氢气 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 72.0h， 生成 2-(2-{2-[2-(4-Cyano-benzoylamino)-2-methyl-propionylamino]-2-methyl-propionylamino}-2-methyl-propionylamino)-2-methyl-propionic acid tert-butyl ester
  参考文献：
  名称：

  Evidence Against the Hopping Mechanism as an Important Electron Transfer Pathway for Conformationally Constrained Oligopeptides

  摘要：

  The rate constant of intramolecular electron transfer through oligopeptides based on the alpha-aminoisobutyric acid residue was determined as a function of the peptide length and found to depend weakly on the donor-acceptor separation. By measuring the electron-transfer activation energy and estimating the energy gap between donor and bridge, we were able to discard the electron hopping mechanism.

  DOI：

  10.1021/ja043607e