methyl 2-[(2S)-1-[2-[(3-methylphenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-1-[2-[(3-methylphenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-1-[2-(3-methylanilino)-2-oxo-ethyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-1-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-1-[2-(3-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-3-keto-1-[2-keto-2-(m-toluidino)ethyl]piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C16H22N3O4+ MolecularWeight: 320.36358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)C[NH+]2CCNC(=O)C2CC(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)C[NH+]2CCNC(=O)[C@@H]2CC(=O)OC

InChI

InChI=1S/C16H21N3O4/c1-11-4-3-5-12(8-11)18-14(20)10-19-7-6-17-16(22)13(19)9-15(21)23-2/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/t13-/m0/s1