(3S)-4-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)amino]-3-(furan-2-ylmethylazaniumyl)-4-oxidanylidene-butanoate

Systemtic Name: (3S)-4-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)amino]-3-(furan-2-ylmethylazaniumyl)-4-oxidanylidene-butanoate Openeye Name: (3S)-4-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-3-(2-furylmethylammonio)-4-oxo-butanoate CAS Name: (3S)-4-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-3-(2-furanylmethylammonio)-4-oxobutanoate IUPAC Name: (3S)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate Traditional Name: (3S)-3-(2-furfurylammonio)-4-keto-4-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)amino]butyrate Formula: C20H22N4O5 MolecularWeight: 398.41248

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(CC(=O)[O-])[NH2+]CC3=CC=CO3

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)[C@H](CC(=O)[O-])[NH2+]CC3=CC=CO3

InChI

InChI=1S/C20H22N4O5/c1-13-18(20(28)24(23(13)2)14-7-4-3-5-8-14)22-19(27)16(11-17(25)26)21-12-15-9-6-10-29-15/h3-10,16,21H,11-12H2,1-2H3,(H,22,27)(H,25,26)/t16-/m0/s1