[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)carbonylamino]butanoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)carbonylamino]butanoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate CAS Name: (2S)-3-methyl-2-[[(4-methylphenyl)-oxomethyl]amino]butanoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate Traditional Name: (2S)-3-methyl-2-(p-toluoylamino)butyric acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C24H31N4O4+ MolecularWeight: 439.52734

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC(C(C)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)N[C@@H](C(C)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C24H30N4O4/c1-17(2)22(26-23(30)19-9-7-18(3)8-10-19)24(31)32-16-21(29)28-14-12-27(13-15-28)20-6-4-5-11-25-20/h4-11,17,22H,12-16H2,1-3H3,(H,26,30)/p+1/t22-/m0/s1