2-azanyl-2-methyl-3-(4-oxidanyl-3-pyrrol-1-yl-phenyl)propanoic acid; ethanedioic acid; hydrate

Systemtic Name: 2-azanyl-2-methyl-3-(4-oxidanyl-3-pyrrol-1-yl-phenyl)propanoic acid; ethanedioic acid; hydrate Openeye Name: 2-amino-3-(4-hydroxy-3-pyrrol-1-yl-phenyl)-2-methyl-propanoic acid; oxalic acid; hydrate CAS Name: 2-amino-3-[4-hydroxy-3-(1-pyrrolyl)phenyl]-2-methylpropanoic acid; oxalic acid; hydrate IUPAC Name: 2-amino-3-(4-hydroxy-3-pyrrol-1-ylphenyl)-2-methylpropanoic acid; oxalic acid; hydrate Traditional Name: 2-amino-3-(4-hydroxy-3-pyrrol-1-yl-phenyl)-2-methyl-propionic acid; oxalic acid; hydrate Formula: C16H20N2O8 MolecularWeight: 368.3386

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC(=C(C=C1)O)N2C=CC=C2)(C(=O)O)N.C(=O)(C(=O)O)O.O

Isomeric SMILES

CC(CC1=CC(=C(C=C1)O)N2C=CC=C2)(C(=O)O)N.C(=O)(C(=O)O)O.O

InChI

InChI=1S/C14H16N2O3.C2H2O4.H2O/c1-14(15,13(18)19)9-10-4-5-12(17)11(8-10)16-6-2-3-7-16;3-1(4)2(5)6;/h2-8,17H,9,15H2,1H3,(H,18,19);(H,3,4)(H,5,6);1H2