(3S)-3-(furan-2-ylmethylazaniumyl)-4-[(3-methylphenyl)amino]-4-oxidanylidene-butanoate

Systemtic Name: (3S)-3-(furan-2-ylmethylazaniumyl)-4-[(3-methylphenyl)amino]-4-oxidanylidene-butanoate Openeye Name: (3S)-3-(2-furylmethylammonio)-4-(3-methylanilino)-4-oxo-butanoate CAS Name: (3S)-3-(2-furanylmethylammonio)-4-(3-methylanilino)-4-oxobutanoate IUPAC Name: (3S)-3-(furan-2-ylmethylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate Traditional Name: (3S)-3-(2-furfurylammonio)-4-keto-4-(m-toluidino)butyrate Formula: C16H18N2O4 MolecularWeight: 302.32512

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)C(CC(=O)[O-])[NH2+]CC2=CC=CO2

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)[C@H](CC(=O)[O-])[NH2+]CC2=CC=CO2

InChI

InChI=1S/C16H18N2O4/c1-11-4-2-5-12(8-11)18-16(21)14(9-15(19)20)17-10-13-6-3-7-22-13/h2-8,14,17H,9-10H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1