(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethylazaniumyl]-4-(4-methylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethylazaniumyl]-4-(4-methylphenyl)-4-oxidanylidene-butanoate Openeye Name: (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethylammonio]-4-oxo-4-(p-tolyl)butanoate CAS Name: (2S)-2-[2-(3,5-dimethyl-1-pyrazolyl)ethylammonio]-4-(4-methylphenyl)-4-oxobutanoate IUPAC Name: (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethylazaniumyl]-4-(4-methylphenyl)-4-oxobutanoate Traditional Name: (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethylammonio]-4-keto-4-(p-tolyl)butyrate Formula: C18H23N3O3 MolecularWeight: 329.39352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CC(C(=O)[O-])[NH2+]CCN2C(=CC(=N2)C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C[C@@H](C(=O)[O-])[NH2+]CCN2C(=CC(=N2)C)C

InChI

InChI=1S/C18H23N3O3/c1-12-4-6-15(7-5-12)17(22)11-16(18(23)24)19-8-9-21-14(3)10-13(2)20-21/h4-7,10,16,19H,8-9,11H2,1-3H3,(H,23,24)/t16-/m0/s1