Chem
J-GLOBAL ID：200907014934942540   Nikkaji number：J2.583.421F

N-[(S)-Fluorocyano(4-methylphenyl)acetyl]-L-aspartic acid 1-methyl 4-benzyl ester

N-[(S)-フルオロシアノ(4-メチルフェニル)アセチル]-L-アスパラギン酸1-メチル4-ベンジル
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C22H21FN2O5
Molecular formula furigana： C22-H21-F-N2-O5
Molecular weight： 412.417
InChI： InChI=1S/C22H21FN2O5/c1-15-8-10-17(11-9-15)22(23,14-24)21(28)25-18(20(27)29-2)12-19(26)30-13-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,25,28)/t18-,22+/m0/s1
InChI key： QZEGRUXWGLGACW-PGRDOPGGSA-N
SMILES： COC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@](F)(C#N)c1ccc(C)cc1
Systematic name  (3)：
  • N-[(S)-フルオロシアノ(4-メチルフェニル)アセチル]-L-アスパラギン酸1-メチル4-ベンジル
  • 4-ベンジル 1-メチル (2S)-2-[(2S)-2-シアノ-2-フルオロ-2-(4-メチルフェニル)アセトアミド]ブタンジオアート
  • 4-benzyl 1-methyl (2S)-2-[(2S)-2-cyano-2-fluoro-2-(4-methylphenyl)acetamido]butanedioate
Other name (1)：
  • N-[(S)-Fluorocyano(4-methylphenyl)acetyl]-L-aspartic acid 1-methyl 4-benzyl ester
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