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

Systemtic Name: (2S)-4-(4-tert-butylphenyl)-2-(3-imidazol-1-ylpropylazaniumyl)-4-oxidanylidene-butanoate Openeye Name: (2S)-4-(4-tert-butylphenyl)-2-(3-imidazol-1-ylpropylammonio)-4-oxo-butanoate CAS Name: (2S)-4-(4-tert-butylphenyl)-2-[3-(1-imidazolyl)propylammonio]-4-oxobutanoate IUPAC Name: (2S)-4-(4-tert-butylphenyl)-2-(3-imidazol-1-ylpropylazaniumyl)-4-oxobutanoate Traditional Name: (2S)-4-(4-tert-butylphenyl)-2-(3-imidazol-1-ylpropylammonio)-4-keto-butyrate Formula: C20H27N3O3 MolecularWeight: 357.44668

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O3/c1-20(2,3)16-7-5-15(6-8-16)18(24)13-17(19(25)26)22-9-4-11-23-12-10-21-14-23/h5-8,10,12,14,17,22H,4,9,11,13H2,1-3H3,(H,25,26)/t17-/m0/s1