[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-[(3-methylphenyl)carbonylamino]propanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-[(3-methylphenyl)carbonylamino]propanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate CAS Name: (2S)-2-[[(3-methylphenyl)-oxomethyl]amino]propanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate Traditional Name: (2S)-2-(m-toluoylamino)propionic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC(C)C(=O)OCC(=O)NC2=C(C=C(C=C2)SC#N)C

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)N[C@@H](C)C(=O)OCC(=O)NC2=C(C=C(C=C2)SC#N)C

InChI

InChI=1S/C21H21N3O4S/c1-13-5-4-6-16(9-13)20(26)23-15(3)21(27)28-11-19(25)24-18-8-7-17(29-12-22)10-14(18)2/h4-10,15H,11H2,1-3H3,(H,23,26)(H,24,25)/t15-/m0/s1