[3-(1-Amino-2-methyl-propyl)-phenyl]-urea | 218300-43-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [3-(1-Amino-2-methyl-propyl)-phenyl]-urea
• 英文别名: N-[3-(1-Amino-2-methylpropyl)phenyl]urea；[3-(1-amino-2-methylpropyl)phenyl]urea
• CAS: 218300-43-7
• 化学式: C₁₁H₁₇N₃O
• 分子量: 207.275
• InChiKey: IQROLHLKLXVFRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.83
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  81.14
• 氢给体数：
  3.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  Fmoc-O-(二甲基磷酸基)-L-酪氨酸 、 [3-(1-Amino-2-methyl-propyl)-phenyl]-urea 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 {(S)-2-[4-(Dimethoxy-phosphoryloxy)-phenyl]-1-[2-methyl-1-(3-ureido-phenyl)-propylcarbamoyl]-ethyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
  参考文献：
  名称：

  Structure-based design of peptidomimetic ligands of the Grb2-SH2 domain

  摘要：

  We have designed and synthesized a (3-aminomethyl-phenyl)-urea scaffold to mimic the X+1-Asn part of the minimal phosphopeptide sequence, Ac-pTyr-X+1-Asn-NH2, recognized by the Grb2-SH2 domain. The resulting compounds show the same degree of affinity as their peptide counterparts for the Grb2-SH2 domain. This is the first example reported to date of ligands of the Grb2-SH2 domain with substantially reduced peptidic character. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00513-7
• 作为产物：
  描述：

  2-methyl-3'-nitropropiophenone 在 镍 盐酸 、 sodium hydroxide 、 aluminum nickel 、 盐酸羟胺 、 氢气 作用下， 以 乙醇 为溶剂， 生成 [3-(1-Amino-2-methyl-propyl)-phenyl]-urea
  参考文献：
  名称：

  Structure-based design of peptidomimetic ligands of the Grb2-SH2 domain

  摘要：

  We have designed and synthesized a (3-aminomethyl-phenyl)-urea scaffold to mimic the X+1-Asn part of the minimal phosphopeptide sequence, Ac-pTyr-X+1-Asn-NH2, recognized by the Grb2-SH2 domain. The resulting compounds show the same degree of affinity as their peptide counterparts for the Grb2-SH2 domain. This is the first example reported to date of ligands of the Grb2-SH2 domain with substantially reduced peptidic character. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00513-7