基本情報
- CAS
343981-29-3- 標準SMILES
Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C- InChIKey
IBAZQIKVHCLTHH-SFHVURJKSA-N- 分子式
- C24H19Cl2F3N2O4
- 平均分子量
- 527.3 g/mol
- 単同位体質量
- 526.06739711
概要
N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine is an L-phenylalanine derivative that is N-(2,6-dichlorobenzoyl)-L-phenylalanine carrying an additional 1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl substituent at position 4 on the phenyl ring. It is a N-acyl-L-amino acid, an organofluorine compound, a pyridone and a L-phenylalanine derivative.
名称と識別子
- 優先名称
- RO-0505376
- IUPAC
- (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
- 英語名
- L-Phenylalanine, N-(2,6-dichlorobenzoyl)-4-[1,2-dihydro-1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-
- 分子式
- C24H19Cl2F3N2O4
- 分子量
- 527.32
名称と別名
UHG8ON73DXUNII-UHG8ON73DX343981-29-3N-(2,6-Dichlorobenzoyl)-4-[1,6-Dimethyl-2-Oxo-4-(Trifluoromethyl)-1,2-Dihydropyridin-3-Yl]-L-PhenylalanineRO-0505376CHEBI:90591L-Phenylalanine, N-(2,6-dichlorobenzoyl)-4-(1,2-dihydro-1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl)-N-(2,6-Dichlorobenzoyl)-4-(1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)-L-phenylalanineRefChem:202873RO0505376RO 0505376CHEMBL2332742
名称をさらに表示
L-Phenylalanine, N-(2,6-dichlorobenzoyl)-4-[1,2-dihydro-1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)pyridin-3-yl]phenyl]propanoic acidorb2815320SCHEMBL6234813DTXSID501352279GLXC-27141BDBM50428926T202390Q27162615
データベース識別子
- CAS
343981-29-3- PubChem CID
- 9806910
- DTXSID
DTXSID501352279- ChEMBL
CHEMBL2332742- ChEBI
CHEBI:90591- UNII
- UHG8ON73DX
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 86.7 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 6
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 903
物理化学的性質
- 沸点
- 655.7 · 655.7±55.0 °C(Predicted)
- 比重(密度)
- 1.445 · 1.445±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 3.54 · 3.54±0.10(Predicted)
化学と産業
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関連反応
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化合物ノート
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