t-butyl [3-amino-2-oxo-4-(2-phenylethyl)-1,2-dihydropyridyl]acetate | 179524-59-5

• 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: t-butyl [3-amino-2-oxo-4-(2-phenylethyl)-1,2-dihydropyridyl]acetate
• 英文别名: Tert-butyl 2-[3-amino-2-oxo-4-(2-phenylethyl)pyridin-1-yl]acetate
• CAS: 179524-59-5
• 化学式: C₁₉H₂₄N₂O₃
• 分子量: 328.411
• InChiKey: RCQXZHHSAOICMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  72.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  t-butyl [3-amino-2-oxo-4-(2-phenylethyl)-1,2-dihydropyridyl]acetate 在 palladium on activated charcoal N-甲基吗啉 、 2,3,5-三甲基吡啶 、 盐酸 、 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 乙腈 为溶剂， 生成 C₂₂H₃₁N₇O₅S
  参考文献：
  名称：

  Investigation of the S3 site of thrombin: Design, synthesis and biological activity of 4-substituted 3-amino-2-pyridones incorporating P1-argininals

  摘要：

  A novel scaffold for P-4-P-2 dipeptide mimics containing a rigid pyridone spacer was designed based on a virtual library strategy. Several selected nonpeptidic 4-aralkyl or 4-alkylpyridones incorporating a P-1- argininal sequence were prepared. The modeling studies, synthesis and biological activities of these unique pyridone derivatives are reported herein. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00102-x
• 作为产物：
  描述：

  (3-nitro-2-oxo-4-phenethyl-2H-pyridin-1-yl)-acetic acid tert-butyl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 t-butyl [3-amino-2-oxo-4-(2-phenylethyl)-1,2-dihydropyridyl]acetate
  参考文献：
  名称：

  Investigation of the S3 site of thrombin: Design, synthesis and biological activity of 4-substituted 3-amino-2-pyridones incorporating P1-argininals

  摘要：

  A novel scaffold for P-4-P-2 dipeptide mimics containing a rigid pyridone spacer was designed based on a virtual library strategy. Several selected nonpeptidic 4-aralkyl or 4-alkylpyridones incorporating a P-1- argininal sequence were prepared. The modeling studies, synthesis and biological activities of these unique pyridone derivatives are reported herein. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00102-x

文献信息

• Investigation of the S3 site of thrombin: Design, synthesis and biological activity of 4-substituted 3-amino-2-pyridones incorporating P1-argininals
  作者：John E. Reiner、Margeurita S. Lim-Wilby、Terence K. Brunck、Theresa Ha-Uong、Erick A. Goldman、Matthew A. Abelman、Ruth F. Nutt、J.Edward Semple、Susan Y. Tamura

  DOI：10.1016/s0960-894x(99)00102-x

  日期：1999.3

  A novel scaffold for P-4-P-2 dipeptide mimics containing a rigid pyridone spacer was designed based on a virtual library strategy. Several selected nonpeptidic 4-aralkyl or 4-alkylpyridones incorporating a P-1- argininal sequence were prepared. The modeling studies, synthesis and biological activities of these unique pyridone derivatives are reported herein. (C) 1999 Elsevier Science Ltd. All rights reserved.