2-(tert-Butoxycarbonylamino-methyl)-2-propyl-pentanoic acid (S)-1-carboxy-3-methyl-butyl ester | 204514-30-7

• 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: 2-(tert-Butoxycarbonylamino-methyl)-2-propyl-pentanoic acid (S)-1-carboxy-3-methyl-butyl ester
• CAS: 204514-30-7
• 化学式: C₂₀H₃₇NO₆
• 分子量: 387.517
• InChiKey: SRYBAWSWWFHWIL-HNNXBMFYSA-N

物化性质

• 沸点：
  513.573±35.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.048±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.14
• 重原子数：
  27.0
• 可旋转键数：
  11.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  101.93
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-(tert-Butoxycarbonylamino-methyl)-2-propyl-pentanoic acid (S)-1-carboxy-3-methyl-butyl ester 在 2-羟基吡啶 、 甲醇 、 4-二甲氨基吡啶 、 三甲基氯硅烷 、 potassium carbonate 、 间氯过氧苯甲酸 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 氯仿 、 甲苯 、 乙腈 为溶剂， 生成 (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-6,6-dipropyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
  参考文献：
  名称：

  Synthesis and biological evaluation of cryptophycin analogs with substitution at C-6 (fragment C region)

  摘要：

  Analogs of the antitumor agents cryptophycins 1 and 8 with dialkyl substitution at C-6 (fragment C) were synthesized and evaluated for in vitro cytotoxicity against human leukemia cells (CCRF-CEM). The activity of these analogs decreased as the size of the substituents at C-6 increased. The C-6 spirocylopropyl compound (2g) was highly potent in vitro and showed excellent antitumor activity in animal models. (C) 1999 Elsevier Science Ltd. ALI rights reserved.

  DOI：

  10.1016/s0960-894x(98)00748-3
• 作为产物：
  描述：

  tert-butyl N-[2-(hydroxymethyl)-2-propylpentyl]carbamate 在 吗啉 、 ruthenium trichloride 、 sodium periodate 、 四(三苯基膦)钯 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 四氯化碳 、 乙腈 为溶剂， 生成 2-(tert-Butoxycarbonylamino-methyl)-2-propyl-pentanoic acid (S)-1-carboxy-3-methyl-butyl ester
  参考文献：
  名称：

  Synthesis and biological evaluation of cryptophycin analogs with substitution at C-6 (fragment C region)

  摘要：

  Analogs of the antitumor agents cryptophycins 1 and 8 with dialkyl substitution at C-6 (fragment C) were synthesized and evaluated for in vitro cytotoxicity against human leukemia cells (CCRF-CEM). The activity of these analogs decreased as the size of the substituents at C-6 increased. The C-6 spirocylopropyl compound (2g) was highly potent in vitro and showed excellent antitumor activity in animal models. (C) 1999 Elsevier Science Ltd. ALI rights reserved.

  DOI：

  10.1016/s0960-894x(98)00748-3