3-(2-azanylethanoylamino)-5-(1-hydroxyethylcarbamoyl)-2,4,6-tris(iodanyl)benzoic acid

Systemtic Name: 3-(2-azanylethanoylamino)-5-(1-hydroxyethylcarbamoyl)-2,4,6-tris(iodanyl)benzoic acid Openeye Name: 3-[(2-aminoacetyl)amino]-5-(1-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid CAS Name: 3-[(2-amino-1-oxoethyl)amino]-5-[(1-hydroxyethylamino)-oxomethyl]-2,4,6-triiodobenzoic acid IUPAC Name: 3-[(2-aminoacetyl)amino]-5-(1-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid Traditional Name: 3-(glycylamino)-5-(1-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid Formula: C12H12I3N3O5 MolecularWeight: 658.95419

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Descriptors Computed from Structure

Canonical SMILES:

CC(NC(=O)C1=C(C(=C(C(=C1I)NC(=O)CN)I)C(=O)O)I)O

Isomeric SMILES

CC(NC(=O)C1=C(C(=C(C(=C1I)NC(=O)CN)I)C(=O)O)I)O

InChI

InChI=1S/C12H12I3N3O5/c1-3(19)17-11(21)5-7(13)6(12(22)23)9(15)10(8(5)14)18-4(20)2-16/h3,19H,2,16H2,1H3,(H,17,21)(H,18,20)(H,22,23)