基本情報
- CAS
1260610-91-0- 標準SMILES
O=C(O)CCC(=O)N([C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@](Cc1ccc(O)cc1)(C(=O)O)N1C(=O)CCC1=O- InChIKey
BHFBXMRQLGELDI-AFMDSPMNSA-N- 分子式
- C26H26N2O11
- 平均分子量
- 542.5 g/mol
- 単同位体質量
- 542.15365965
名称と識別子
- 優先名称
- 4-[[(1R)-1-carboxy-1-(2,5-dioxopyrrolidin-1-yl)-2-(4-hydroxyphenyl)ethyl]-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
- IUPAC
- 4-[[(1R)-1-carboxy-1-(2,5-dioxopyrrolidin-1-yl)-2-(4-hydroxyphenyl)ethyl]-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
- 英語名
- (αR)-α-[[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl](3-carboxy-1-oxopropyl)amino]-α-[(4-hydroxyphenyl)methyl]-2,5-dioxo-1-pyrrolidineacetic Acid
- 分子式
- C26H26N2O11
- 分子量
- 542.5
名称と別名
1260610-91-0DTXSID001100663"(alphaR)-alpha-[[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl](3-carboxy-1-oxopropyl)amino]-alpha-[(4-hydroxyphenyl)methyl]-2,5-dioxo-1-pyrrolidineacetic Acid"(alphaR)-alpha-[[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl](3-carboxy-1-oxopropyl)amino]-alpha-[(4-hydroxyphenyl)methyl]-2,5-dioxo-1-pyrrolidineacetic Acid1-Pyrrolidineacetic acid, I+/--[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl](3-carboxy-1-oxopropyl)amino]-I+/--[(4-hydroxyphenyl)methyl]-2,5-dioxo-, (I+/-R)--[(4-hydroxyphenyl)methyl]-2,5-dioxo-1-pyrrolidineaceticAcid-[[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl](3-carboxy-1-oxopropyl)amino]-α4-(((R)-1-Carboxy-1-(2,5-dioxopyrrolidin-1-yl)-2-(4-hydroxyphenyl)ethyl)((S)-1-carboxy-2-(4-hydroxyphenyl)ethyl)amino)-4-oxobutanoic acid(αR)-α-[[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl](3-carboxy-1-oxopropyl)amino]-α-[(4-hydroxyphenyl)methyl]-2,5-dioxo-1-pyrrolidineacetic Acid1-Pyrrolidineacetic acid, α-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl](3-carboxy-1-oxopropyl)amino]-α-[(4-hydroxyphenyl)methyl]-2,5-dioxo-, (αR)-
データベース識別子
- CAS
1260610-91-0- PubChem CID
- 165366457
- DTXSID
DTXSID001100663
物性
構造計算による物性
- XLogP
- 0.5
- 極性表面積
- 210 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 11
- 回転可能結合数
- 12
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 953
物理化学的性質
- 沸点
- 977.7 · 977.7±65.0 °C(Predicted)
- 比重(密度)
- 1.572 · 1.572±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 1.49 · 1.49±0.11(Predicted)
化学と産業
応用分野
使用(αR)-α-[[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl](3-carboxy-1-oxopropyl)amino]-α-[(4-hydroxyphenyl)methyl]-2,5-dioxo-1-pyrrolidineacetic Acid is an impurity of Clavulanic Acid (C563750) which is a β-lactamase inhibitor, typically added to amoxicillin to increase its effectiveness.
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