2-[[2-[2-(4-fluorophenyl)ethynyl]-4-nitro-phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[2-[2-(4-fluorophenyl)ethynyl]-4-nitro-phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[2-[2-(4-fluorophenyl)ethynyl]-4-nitro-benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-[2-(4-fluorophenyl)ethynyl]-4-nitrobenzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-[2-(4-fluorophenyl)ethynyl]-4-nitro-benzoyl]amino]-4-(methylthio)butyric acid Formula: C20H17FN2O5S MolecularWeight: 416.422783

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C#CC2=CC=C(C=C2)F

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C#CC2=CC=C(C=C2)F

InChI

InChI=1S/C20H17FN2O5S/c1-29-11-10-18(20(25)26)22-19(24)17-9-8-16(23(27)28)12-14(17)5-2-13-3-6-15(21)7-4-13/h3-4,6-9,12,18H,10-11H2,1H3,(H,22,24)(H,25,26)