phenethyl 4-[[4-(3-methylbutanoylamino)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[4-(3-methylbutanoylamino)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[4-(3-methylbutanoylamino)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[(3-methyl-1-oxobutyl)amino]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[4-(3-methylbutanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(isovalerylamino)phenyl]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C24H29N3O4S MolecularWeight: 455.56976

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C24H29N3O4S/c1-17(2)16-22(29)25-19-8-10-20(11-9-19)26-24(32)27-21(28)12-13-23(30)31-15-14-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H,25,29)(H2,26,27,28,32)