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

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-3-methyl-2-[(3-methylphenyl)carbonylamino]butanoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate CAS Name: (2S)-3-methyl-2-[[(3-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-[(3-methylbenzoyl)amino]butanoate Traditional Name: (2S)-3-methyl-2-(m-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=CC(=C1)C(=O)NC(C(C)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC1=CC=CC(=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)19-8-6-7-18(3)15-19)24(31)32-16-21(29)28-13-11-27(12-14-28)20-9-4-5-10-25-20/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,26,30)/p+1/t22-/m0/s1