phenylalanyltyrosine hydrogensquarate | 1055190-69-6

• 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: phenylalanyltyrosine hydrogensquarate
• CAS: 1055190-69-6
• 化学式: C₄H₂O₄*C₁₈H₂₀N₂O₄
• 分子量: 442.425
• InChiKey: SFJWAOFDZVLZHR-MOGJOVFKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.23
• 重原子数：
  32.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  187.25
• 氢给体数：
  6.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  L-苯丙氨酰-L-酪氨酸 、 方酸 以 水 为溶剂， 反应 240.0h， 以78%的产率得到phenylalanyltyrosine hydrogensquarate
  参考文献：
  名称：

  Synthesis, spectroscopic, structural and theoretical characterization of hydrogensquarate and mononuclear Au(III)-complex of dipeptide phenylalanyltyrosine

  摘要：

  The mononuclear Au(III)-complex ([Au(C18H18N2O4)Cl]) and hydrogensquarate ([C22H21N2O8]) of dipeptide phenylalanyltyrosine (H-Phe-Tyr-OH) have been synthezised, characterized spectroscopically and structurally by means of solid-state linear-polarized IR-spectroscopy, H-1- and C-13-NMR, ESI-MS, HPLC-MS-MS, FAB-MS, TGS and DSC methods. The structure of the Au(III)-complex has been predicted theoretically by DFT calculations. The dipeptide coordinated in a tridentate manner via -NH2, -COO- and N--groups. One Cl- ion is attached to the metal centre as a terminal ligand, yielding a planar AuN2OCl chromophor. The hydrogensquarate consists in positive charged dipeptide moiety and negative one hydrogensquarate (HSq(-)) anion stabilizing by strong intermolecular hydrogen bonds. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.10.015