(2S)-3-(4-(2-Amino-6-chloropyrimidin-4-YL)phenyl)-2-((tert-butoxycarbonyl) amino)propionic acid

HCID 74404114

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1033804-86-2
標準SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(Cl)nc(N)n2)cc1)C(=O)O
InChIKey: KOGJTURHFMAARC-UHFFFAOYSA-N
分子式: C18H21ClN4O4
平均分子量: 392.8 g/mol
単同位体質量: 392.1251329

名称と識別子

優先名称: (2S)-3-(4-(2-Amino-6-chloropyrimidin-4-YL)phenyl)-2-((tert-butoxycarbonyl) amino)propionic acid
IUPAC: 3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
英語名: L-Phenylalanine, 4-(2-aMino-6-chloro-4-pyriMidinyl)-N-[(1,1-diMethylethoxy)carbonyl]-
分子式: C18H21ClN4O4
分子量: 392.84

名称と別名

(2S)-3-[4-(2-AMINO-6-CHLOROPYRIMIDIN-4-YL)PHENYL]-2-[(TERT-BUTOXYCARBONYL) AMINO]PROPIONIC ACID(2S)-3-(4-(2-Amino-6-chloropyrimidin-4-YL)phenyl)-2-((tert-butoxycarbonyl) amino)propionic acidRefChem:398534811-985-9(S)-3-(4-(2-Amino-6-chloropyrimidin-4-yl)phenyl)-2-(tert-butoxycarbonylamino)propanoic acidSCHEMBL6131423-[4-(2-amino-6-chloro-pyrimidin-4-yl)phenyl]-2-(tert-butoxycarbonylamino)propanoic acid(S)-3-[4-(2-Amino-6-chloropyrimidin-4-yl)phenyl]-2-[(tert-butoxycarbonyl)amino]propionic acidLX1606 intermediate(S)-3-(4-(2-amino-6-chloropyrimidin-4-yl)phenyl)-2-((tert-bu...4-(2-Amino-6-chloro-4-pyrimidinyl)-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanineL-Phenylalanine, 4-(2-aMino-6-chloro-4-pyriMidinyl)-N-[(1,1-diMethylethoxy)carbonyl]-

名称をさらに表示

(S)-3-(4-(2-amino-6-chloropyrimidin-4-yl)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid(2S)-3-[4-(2-Amino-6-chloropyrimidin-4-yl)phenyl]-2-[(tert-butoxycarbonyl)amino]propionic acid22(S)-3-[4-(2-amino-6-Chloropyrimidin-4-yl)phenyl]-2-[(tert-Butoxycarbonyl)amino]propionic acid(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid(S)-3-(4-(2-amino-6-chloropyrimidin-4-yl)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid-yl)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

データベース識別子

CAS: 1033804-86-2
PubChem CID: 74404114
EC Number: 811-985-9

物性

構造計算による物性

XLogP: 3.1
極性表面積: 127 Å²
水素結合供与体数: 3
水素結合受容体数: 7
回転可能結合数: 7
重原子数: 27
形式電荷: 0
複雑度: 520

物理化学的性質

比重(密度): 1.333 · 1.333±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 3.704 · 3.704±0.10(predicted)

安全と法規制

GHS分類

GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.