[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 2-methylsulfanylbenzoate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 2-methylsulfanylbenzoate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 2-methylsulfanylbenzoate CAS Name: 2-(methylthio)benzoic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methylsulfanylbenzoate Traditional Name: 2-(methylthio)benzoic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C21H23NO4S MolecularWeight: 385.47662

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2SC

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2SC

InChI

InChI=1S/C21H23NO4S/c1-14(2)12-20(24)22-16-10-8-15(9-11-16)18(23)13-26-21(25)17-6-4-5-7-19(17)27-3/h4-11,14H,12-13H2,1-3H3,(H,22,24)