tert-butyl (S)-(1-((3'-butoxy-[1,1'-biphenyl]-4-yl)amino)-3-hydroxy-2-methyl-1-oxopropan-2-yl)carbamate | 1159499-90-7

• 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: tert-butyl (S)-(1-((3'-butoxy-[1,1'-biphenyl]-4-yl)amino)-3-hydroxy-2-methyl-1-oxopropan-2-yl)carbamate
• CAS: 1159499-90-7
• 化学式: C₂₅H₃₄N₂O₅
• 分子量: 442.555
• InChiKey: GHBZLHMYLMSACP-VWLOTQADSA-N

物化性质

• 沸点：
  642.6±55.0 °C(predicted)
• 密度：
  1.144±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.75
• 重原子数：
  32.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  96.89
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (S)-(1-((3'-butoxy-[1,1'-biphenyl]-4-yl)amino)-3-hydroxy-2-methyl-1-oxopropan-2-yl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-2-amino-N-(4-(3-n-butoxyphenyl)phenyl)-3-hydroxy-2-methylpropanamide
  参考文献：
  名称：

  Synthesis and evaluation of arylalkoxy- and biarylalkoxy-phenylamide and phenylimidazoles as potent and selective sphingosine-1-phosphate receptor subtype-1 agonists

  摘要：

  In pursuit of potent and selective sphingosine-1-phosphate receptor agonists, we have utilized previously reported phenylamide and phenylimidazole scaffolds to explore extensive side-chain modi. cations to generate new molecular entities. A number of designed molecules demonstrate good selectivity and excellent in vitro and in vivo potency in both mouse and rat models. Oral administration of the lead molecule 11c (PPI-4667) demonstrated potent and dose-responsive lymphopenia. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.073
• 作为产物：
  描述：

  3'-butoxy-biphenyl-4-amine 、 N-BOC-2-甲基-L-丝氨酸 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 二氯甲烷 为溶剂， 生成 tert-butyl (S)-(1-((3'-butoxy-[1,1'-biphenyl]-4-yl)amino)-3-hydroxy-2-methyl-1-oxopropan-2-yl)carbamate
  参考文献：
  名称：

  Synthesis and evaluation of arylalkoxy- and biarylalkoxy-phenylamide and phenylimidazoles as potent and selective sphingosine-1-phosphate receptor subtype-1 agonists

  摘要：

  In pursuit of potent and selective sphingosine-1-phosphate receptor agonists, we have utilized previously reported phenylamide and phenylimidazole scaffolds to explore extensive side-chain modi. cations to generate new molecular entities. A number of designed molecules demonstrate good selectivity and excellent in vitro and in vivo potency in both mouse and rat models. Oral administration of the lead molecule 11c (PPI-4667) demonstrated potent and dose-responsive lymphopenia. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.073