3-oxidanylidene-3-phenylazanyl-2-[[2-(pyrimidin-1-ium-1-ylamino)cyclohexen-1-yl]carbonylamino]propanoic acid

Systemtic Name: 3-oxidanylidene-3-phenylazanyl-2-[[2-(pyrimidin-1-ium-1-ylamino)cyclohexen-1-yl]carbonylamino]propanoic acid Openeye Name: 3-anilino-3-oxo-2-[[2-(pyrimidin-1-ium-1-ylamino)cyclohexene-1-carbonyl]amino]propanoic acid CAS Name: 3-anilino-3-oxo-2-[[oxo-[2-(1-pyrimidin-1-iumylamino)-1-cyclohexenyl]methyl]amino]propanoic acid IUPAC Name: 3-anilino-3-oxo-2-[[2-(pyrimidin-1-ium-1-ylamino)cyclohexene-1-carbonyl]amino]propanoic acid Traditional Name: 3-anilino-3-keto-2-[[2-(pyrimidin-1-ium-1-ylamino)cyclohexene-1-carbonyl]amino]propionic acid Formula: C20H22N5O4+ MolecularWeight: 396.41978

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=C(C1)C(=O)NC(C(=O)NC2=CC=CC=C2)C(=O)O)N[N+]3=CC=CN=C3

Isomeric SMILES

C1CCC(=C(C1)C(=O)NC(C(=O)NC2=CC=CC=C2)C(=O)O)N[N+]3=CC=CN=C3

InChI

InChI=1S/C20H21N5O4/c26-18(15-9-4-5-10-16(15)24-25-12-6-11-21-13-25)23-17(20(28)29)19(27)22-14-7-2-1-3-8-14/h1-3,6-8,11-13,17H,4-5,9-10H2,(H3-,22,23,24,26,27,28,29)/p+1