[1-[(3-cyanothiophen-2-yl)amino]-1-oxidanylidene-propan-2-yl] (2S)-3-methyl-2-[(3-methylphenyl)carbonylamino]butanoate

Systemtic Name: [1-[(3-cyanothiophen-2-yl)amino]-1-oxidanylidene-propan-2-yl] (2S)-3-methyl-2-[(3-methylphenyl)carbonylamino]butanoate Openeye Name: [2-[(3-cyano-2-thienyl)amino]-1-methyl-2-oxo-ethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate CAS Name: (2S)-3-methyl-2-[[(3-methylphenyl)-oxomethyl]amino]butanoic acid [1-[(3-cyano-2-thiophenyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate Traditional Name: (2S)-3-methyl-2-(m-toluoylamino)butyric acid [2-[(3-cyano-2-thienyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC(C(C)C)C(=O)OC(C)C(=O)NC2=C(C=CS2)C#N

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)N[C@@H](C(C)C)C(=O)OC(C)C(=O)NC2=C(C=CS2)C#N

InChI

InChI=1S/C21H23N3O4S/c1-12(2)17(23-19(26)15-7-5-6-13(3)10-15)21(27)28-14(4)18(25)24-20-16(11-22)8-9-29-20/h5-10,12,14,17H,1-4H3,(H,23,26)(H,24,25)/t14?,17-/m0/s1