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

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2R,3S)-3-methyl-2-phenyl-pentanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] (2R,3S)-3-methyl-2-phenyl-pentanoate CAS Name: (2R,3S)-3-methyl-2-phenylpentanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate Traditional Name: (2R,3S)-3-methyl-2-phenyl-valeric acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C23H26N2O3S MolecularWeight: 410.52914

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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=C2C)SC#N)C

Isomeric SMILES

CC[C@H](C)[C@H](C1=CC=CC=C1)C(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

InChI

InChI=1S/C23H26N2O3S/c1-5-15(2)21(18-9-7-6-8-10-18)23(27)28-13-20(26)25-22-16(3)11-19(29-14-24)12-17(22)4/h6-12,15,21H,5,13H2,1-4H3,(H,25,26)/t15-,21+/m0/s1