2-[1,3-bis(oxidanylidene)isoindol-2-yl]-3-methyl-butanoic acid dihydrate

Systemtic Name: 2-[1,3-bis(oxidanylidene)isoindol-2-yl]-3-methyl-butanoic acid dihydrate Openeye Name: 2-(1,3-dioxoisoindolin-2-yl)-3-methyl-butanoic acid dihydrate CAS Name: 2-(1,3-dioxo-2-isoindolyl)-3-methylbutanoic acid dihydrate IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid dihydrate Traditional Name: 3-methyl-2-phthalimido-butyric acid dihydrate Formula: C13H17NO6 MolecularWeight: 283.27718

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O.O.O

Isomeric SMILES

CC(C)C(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O.O.O

InChI

InChI=1S/C13H13NO4.2H2O/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16;;/h3-7,10H,1-2H3,(H,17,18);2*1H2