(2S)-4-(4-ethoxyphenyl)-2-(3-imidazol-1-ylpropylazaniumyl)-4-oxidanylidene-butanoate

Systemtic Name: (2S)-4-(4-ethoxyphenyl)-2-(3-imidazol-1-ylpropylazaniumyl)-4-oxidanylidene-butanoate Openeye Name: (2S)-4-(4-ethoxyphenyl)-2-(3-imidazol-1-ylpropylammonio)-4-oxo-butanoate CAS Name: (2S)-4-(4-ethoxyphenyl)-2-[3-(1-imidazolyl)propylammonio]-4-oxobutanoate IUPAC Name: (2S)-4-(4-ethoxyphenyl)-2-(3-imidazol-1-ylpropylazaniumyl)-4-oxobutanoate Traditional Name: (2S)-2-(3-imidazol-1-ylpropylammonio)-4-keto-4-p-phenetyl-butyrate Formula: C18H23N3O4 MolecularWeight: 345.39292

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)CC(C(=O)[O-])[NH2+]CCCN2C=CN=C2

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)C[C@@H](C(=O)[O-])[NH2+]CCCN2C=CN=C2

InChI

InChI=1S/C18H23N3O4/c1-2-25-15-6-4-14(5-7-15)17(22)12-16(18(23)24)20-8-3-10-21-11-9-19-13-21/h4-7,9,11,13,16,20H,2-3,8,10,12H2,1H3,(H,23,24)/t16-/m0/s1