[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (3S)-3-phenylbutanoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (3S)-3-phenylbutanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] (3S)-3-phenylbutanoate CAS Name: (3S)-3-phenylbutanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate Traditional Name: (3S)-3-phenylbutyric acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H22N2O3S MolecularWeight: 382.47598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)CC(C)C2=CC=CC=C2)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C[C@H](C)C2=CC=CC=C2)C)SC#N

InChI

InChI=1S/C21H22N2O3S/c1-14(17-7-5-4-6-8-17)11-20(25)26-12-19(24)23-21-15(2)9-18(27-13-22)10-16(21)3/h4-10,14H,11-12H2,1-3H3,(H,23,24)/t14-/m0/s1