(2S)-4-[(3-hydroxyphenyl)amino]-2-(3-imidazol-1-ylpropylazaniumyl)-4-oxidanylidene-butanoate

Systemtic Name: (2S)-4-[(3-hydroxyphenyl)amino]-2-(3-imidazol-1-ylpropylazaniumyl)-4-oxidanylidene-butanoate Openeye Name: (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylammonio)-4-oxo-butanoate CAS Name: (2S)-4-(3-hydroxyanilino)-2-[3-(1-imidazolyl)propylammonio]-4-oxobutanoate IUPAC Name: (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylazaniumyl)-4-oxobutanoate Traditional Name: (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylammonio)-4-keto-butyrate Formula: C16H20N4O4 MolecularWeight: 332.3544

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20N4O4/c21-13-4-1-3-12(9-13)19-15(22)10-14(16(23)24)18-5-2-7-20-8-6-17-11-20/h1,3-4,6,8-9,11,14,18,21H,2,5,7,10H2,(H,19,22)(H,23,24)/t14-/m0/s1