(2R)-4-[(5-methyl-2-oxidanyl-phenyl)amino]-2-(4-methylpiperazin-1-ium-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-4-[(5-methyl-2-oxidanyl-phenyl)amino]-2-(4-methylpiperazin-1-ium-1-yl)-4-oxidanylidene-butanoate Openeye Name: (2R)-4-(2-hydroxy-5-methyl-anilino)-2-(4-methylpiperazin-1-ium-1-yl)-4-oxo-butanoate CAS Name: (2R)-4-(2-hydroxy-5-methylanilino)-2-(4-methyl-1-piperazin-1-iumyl)-4-oxobutanoate IUPAC Name: (2R)-4-(2-hydroxy-5-methylanilino)-2-(4-methylpiperazin-1-ium-1-yl)-4-oxobutanoate Traditional Name: (2R)-4-(2-hydroxy-5-methyl-anilino)-4-keto-2-(4-methylpiperazin-1-ium-1-yl)butyrate Formula: C16H23N3O4 MolecularWeight: 321.37152

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)O)NC(=O)CC(C(=O)[O-])[NH+]2CCN(CC2)C

Isomeric SMILES

CC1=CC(=C(C=C1)O)NC(=O)C[C@H](C(=O)[O-])[NH+]2CCN(CC2)C

InChI

InChI=1S/C16H23N3O4/c1-11-3-4-14(20)12(9-11)17-15(21)10-13(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,13,20H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/t13-/m1/s1