3-[2-(4-carbamimidoylphenoxy)-5-(3-methylbutanoylamino)phenyl]benzoic acid

Systemtic Name: 3-[2-(4-carbamimidoylphenoxy)-5-(3-methylbutanoylamino)phenyl]benzoic acid Openeye Name: 3-[2-(4-carbamimidoylphenoxy)-5-(3-methylbutanoylamino)phenyl]benzoic acid CAS Name: 3-[2-(4-carbamimidoylphenoxy)-5-[(3-methyl-1-oxobutyl)amino]phenyl]benzoic acid IUPAC Name: 3-[2-(4-carbamimidoylphenoxy)-5-(3-methylbutanoylamino)phenyl]benzoic acid Traditional Name: 3-[2-(4-amidinophenoxy)-5-(isovalerylamino)phenyl]benzoic acid Formula: C25H25N3O4 MolecularWeight: 431.4837

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)C(=N)N)C3=CC(=CC=C3)C(=O)O

Isomeric SMILES

CC(C)CC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)C(=N)N)C3=CC(=CC=C3)C(=O)O

InChI

InChI=1S/C25H25N3O4/c1-15(2)12-23(29)28-19-8-11-22(32-20-9-6-16(7-10-20)24(26)27)21(14-19)17-4-3-5-18(13-17)25(30)31/h3-11,13-15H,12H2,1-2H3,(H3,26,27)(H,28,29)(H,30,31)