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

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] (2S)-3-methyl-2-[(3-methylphenyl)carbonylamino]butanoate Openeye Name: [2-(azepan-1-yl)-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-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate Traditional Name: (2S)-3-methyl-2-(m-toluoylamino)butyric acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H32N2O4 MolecularWeight: 388.50048

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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)N2CCCCCC2

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)N[C@@H](C(C)C)C(=O)OC(C)C(=O)N2CCCCCC2

InChI

InChI=1S/C22H32N2O4/c1-15(2)19(23-20(25)18-11-9-10-16(3)14-18)22(27)28-17(4)21(26)24-12-7-5-6-8-13-24/h9-11,14-15,17,19H,5-8,12-13H2,1-4H3,(H,23,25)/t17?,19-/m0/s1