[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2R,3S)-3-methyl-2-phenyl-pentanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2R,3S)-3-methyl-2-phenyl-pentanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] (2R,3S)-3-methyl-2-phenyl-pentanoate CAS Name: (2R,3S)-3-methyl-2-phenylpentanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate Traditional Name: (2R,3S)-3-methyl-2-phenyl-valeric acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C1=CC=CC=C1)C(=O)OCC(=O)NC2=C(C=C(C=C2)SC#N)C

Isomeric SMILES

CC[C@H](C)[C@H](C1=CC=CC=C1)C(=O)OCC(=O)NC2=C(C=C(C=C2)SC#N)C

InChI

InChI=1S/C22H24N2O3S/c1-4-15(2)21(17-8-6-5-7-9-17)22(26)27-13-20(25)24-19-11-10-18(28-14-23)12-16(19)3/h5-12,15,21H,4,13H2,1-3H3,(H,24,25)/t15-,21+/m0/s1