3-[4-(carboxymethyl)-5-[[(6-ethoxy-6-oxohexanoyl)amino]methyl]-1H-pyrrol-3-yl]propanoic acid | 192225-67-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-[4-(carboxymethyl)-5-[[(6-ethoxy-6-oxohexanoyl)amino]methyl]-1H-pyrrol-3-yl]propanoic acid
• CAS: 192225-67-5
• 化学式: C₁₈H₂₆N₂O₇
• 分子量: 382.414
• InChiKey: KPZQDXQQGBJLJH-UHFFFAOYSA-N

物化性质

• 沸点：
  651.5±55.0 °C(Predicted)
• 密度：
  1.287±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  27.0
• 可旋转键数：
  13.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  145.79
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (E)-(tert-butoxy)-N',N-bis(propan-2-yl)methanimidamide 、 3-[4-(carboxymethyl)-5-[[(6-ethoxy-6-oxohexanoyl)amino]methyl]-1H-pyrrol-3-yl]propanoic acid 以 N,N-二甲基甲酰胺 为溶剂， 反应 44.0h， 以36%的产率得到5-{[4-(2-tert-Butoxycarbonyl-ethyl)-3-tert-butoxycarbonylmethyl-1H-pyrrol-2-ylmethyl]-carbamoyl}-pentanoic acid ethyl ester
  参考文献：
  名称：

  Synthesis of immunocomponents for the measurement of lead (Pb) by fluorescence polarization immunoassay

  摘要：

  Three novel haptens (5b, 9b, 11b) were synthesized from porphobilinogen (2) and conjugated to bovine serum albumin to afford immunogens (6, 10, 12). Five fluorescent tracers (14, 17, 19, 29, 32) were prepared from porphobilinogen (2), or haptens (9b, 11b, 20b) in >98% purity. The immunogens (6, 10, 12) were utilized for generation of polyclonal antibodies and the best tracer-antibody combination was selected to construct the calibration curve for the measurement of lead. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00060-x
• 作为产物：
  描述：

  5-9氨基甲基)-4-(羧甲基)-1H-吡咯-3-丙酸 、 Hexanoic acid, 6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxo-, ethyl ester 在 NaH₂PO₄ buffer 、 sodium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 以67%的产率得到3-[4-(carboxymethyl)-5-[[(6-ethoxy-6-oxohexanoyl)amino]methyl]-1H-pyrrol-3-yl]propanoic acid
  参考文献：
  名称：

  Synthesis of immunocomponents for the measurement of lead (Pb) by fluorescence polarization immunoassay

  摘要：

  Three novel haptens (5b, 9b, 11b) were synthesized from porphobilinogen (2) and conjugated to bovine serum albumin to afford immunogens (6, 10, 12). Five fluorescent tracers (14, 17, 19, 29, 32) were prepared from porphobilinogen (2), or haptens (9b, 11b, 20b) in >98% purity. The immunogens (6, 10, 12) were utilized for generation of polyclonal antibodies and the best tracer-antibody combination was selected to construct the calibration curve for the measurement of lead. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00060-x