2-[[3-ethanoylsulfanyl-4-(3-fluoranyl-4-methoxy-phenyl)-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[3-ethanoylsulfanyl-4-(3-fluoranyl-4-methoxy-phenyl)-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: 2-[[3-acetylsulfanyl-4-(3-fluoro-4-methoxy-phenyl)-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[3-(acetylthio)-4-(3-fluoro-4-methoxyphenyl)-1,4-dioxobutyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[3-acetylsulfanyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[3-(acetylthio)-4-(3-fluoro-4-methoxy-phenyl)-4-keto-butanoyl]amino]-3-phenyl-propionic acid Formula: C22H22FNO6S MolecularWeight: 447.476583

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)C(=O)C2=CC(=C(C=C2)OC)F

Isomeric SMILES

CC(=O)SC(CC(=O)NC(CC1=CC=CC=C1)C(=O)O)C(=O)C2=CC(=C(C=C2)OC)F

InChI

InChI=1S/C22H22FNO6S/c1-13(25)31-19(21(27)15-8-9-18(30-2)16(23)11-15)12-20(26)24-17(22(28)29)10-14-6-4-3-5-7-14/h3-9,11,17,19H,10,12H2,1-2H3,(H,24,26)(H,28,29)