tert-butyl (2S)-2-[[11,17,23-tris[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]propanoate | 906318-82-9

• 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: tert-butyl (2S)-2-[[11,17,23-tris[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]propanoate
• CAS: 906318-82-9
• 化学式: C₇₂H₁₀₀N₄O₁₆
• 分子量: 1277.6
• InChiKey: BBPJOIPXZDZLRT-ITMZJIMRSA-N

物化性质

• 熔点：
  118 °C (decomp)
• 沸点：
  1102.4±65.0 °C(Predicted)
• 密度：
  1.127±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  13.5
• 重原子数：
  92
• 可旋转键数：
  32
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  259
• 氢给体数：
  4
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  tert-butyl (2S)-2-[[11,17,23-tris[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]propanoate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以99%的产率得到25,26,27,28-tetra-n-propoxycalix[4]arene-5,11,17,23-tetrakis(carbonyl-N-L-alanine)
  参考文献：
  名称：

  Heterodimerization Studies of Calix[4]arene Derivatives in Polar Solvents

  摘要：

  Several calix[4]arene derivatives propylated on the lower rim and substituted on the upper rim with amino or carboxyl groups have been synthesized. Examples include calixarenes substituted with alanino (C- and N-linked), amino, carboxy, carboxyphenyl, and amidino groups. The self-assembly of these derivatized calixarenes into heterodimers has been studied by NMR in DMSO-d(6) or CD3OD with 5% aqueous phosphate buffer.

  DOI：

  10.1021/ol060612+
• 作为产物：
  描述：

  25,26,27,28-tetrakis(propoxy)-5,11,17,23-tetrakis(cyano)calix[4]arene 在 氢氧化钾 、 二甲氨基三氟化硫 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 4.0h， 生成 tert-butyl (2S)-2-[[11,17,23-tris[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]propanoate
  参考文献：
  名称：

  Heterodimerization Studies of Calix[4]arene Derivatives in Polar Solvents

  摘要：

  Several calix[4]arene derivatives propylated on the lower rim and substituted on the upper rim with amino or carboxyl groups have been synthesized. Examples include calixarenes substituted with alanino (C- and N-linked), amino, carboxy, carboxyphenyl, and amidino groups. The self-assembly of these derivatized calixarenes into heterodimers has been studied by NMR in DMSO-d(6) or CD3OD with 5% aqueous phosphate buffer.

  DOI：

  10.1021/ol060612+

文献信息

• Heterodimerization Studies of Calix[4]arene Derivatives in Polar Solvents
  作者：Joshua S. Sasine、R. Elizabeth Brewster、Kevin L. Caran、Adrienne M. Bentley、Suzanne B. Shuker

  DOI：10.1021/ol060612+

  日期：2006.7.1

  Several calix[4]arene derivatives propylated on the lower rim and substituted on the upper rim with amino or carboxyl groups have been synthesized. Examples include calixarenes substituted with alanino (C- and N-linked), amino, carboxy, carboxyphenyl, and amidino groups. The self-assembly of these derivatized calixarenes into heterodimers has been studied by NMR in DMSO-d(6) or CD3OD with 5% aqueous phosphate buffer.