4-nitrophenyl N-(4-t-butylbenzoyl)-4-aminobutyrate | 158983-13-2

• 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: 4-nitrophenyl N-(4-t-butylbenzoyl)-4-aminobutyrate
• CAS: 158983-13-2
• 化学式: C₂₁H₂₄N₂O₅
• 分子量: 384.432
• InChiKey: RFFVYCUVWYSJOO-UHFFFAOYSA-N

物化性质

• 沸点：
  578.1±45.0 °C(predicted)
• 密度：
  1.188±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.01
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  98.54
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-nitrophenyl N-(4-t-butylbenzoyl)-4-aminobutyrate 在 正丁胺 作用下， 生成 对硝基苯酚
  参考文献：
  名称：

  Dendrimer Poly(ethylenimine)s Linked to β-Cyclodextrin

  摘要：

  beta-Cyclodextrin was attached to two dendrimer poly(ethylenimine)s. The resulting cyclodextrin-containing dendrimers, CD-I and CD-II, can be considered either as dendrimers equipped with specific binding sites or as cyclodextrins containing amino groups around the cavities. Amines of CD-I and CD-II remarkably resisted protonation compared with those of the parent dendrimers. A compact conformation of CD-I or CD-II in which the dendrimer wraps itself around the cyclodextrin is proposed as a conformation consistent with the suppressed protonation. Esters containing t-butylphenyl groups were complexed by CD-I and CD-II and underwent fast deacylation. Kinetic data were obtained with several ester substrates, which revealed that two amino groups located in the vicinity of each cyclodextrin cavity of CD-I or CD-II participated as nucleophiles. In addition, optimum reactivity was attained when the spacer connecting the t-butylphenyl and the ester groups was -O-CH2- or -CH=CH-. Structures of the active sites for the accelerated deacylation of esters were elucidated on the basis of the kinetic data. (C) 1997 Academic Press.

  DOI：

  10.1006/bioo.1996.1054
• 作为产物：
  描述：

  对叔丁基苯甲酰氯 在 4-二甲氨基吡啶 、 potassium carbonate 、 N,N'-二环己基碳二亚胺 作用下， 反应 5.5h， 生成 4-nitrophenyl N-(4-t-butylbenzoyl)-4-aminobutyrate
  参考文献：
  名称：

  Cooperation of β-Cyclodextrin with Macrocyclic Metal Centers in the Action of Artificial Metalloesterases Built on Poly(ethylenimine)

  摘要：

  beta-Cyclodextrin (CD) was attached to poly(ethylenimine) (PEI), and then macrocyclic metal centers were constructed on the polymer by condensation with glyoxal or butanedione in the presence of metal (Zn-II, Ni-II, or Co-II) templates. The resulting polymers were treated with acetic anhydride to block primary or secondary amines. Hydrolysis of two nitrophenyl esters containing t-butylphenyl residues in the acyl moieties was catalyzed by the PEI derivatives containing both CD cavities and macrocyclic metal centers. Analysis of the kinetic data indicated that the CD cavities and the metal centers provided binding sites and catalytic sites, respectively, for the ester substrates, mimicking metalloesterases. Although the content of metal center was much smaller for the Zn-II-containing artificial enzyme compared with the Ni-II and Co-II analogs, catalytic efficiency was greater for the Zn-II derivative. Kinetic data indicate high reactivity of the metal center in the productive complex formed between the catalyst and the substrate, when the unproductive binding by the CD cavities is considered. (C) 1994 Academic Press, Inc.

  DOI：

  10.1006/bioo.1994.1018