3-[6-[1-[(4-carbamimidoylphenyl)methoxy]ethyl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]propanoic acid

Systemtic Name: 3-[6-[1-[(4-carbamimidoylphenyl)methoxy]ethyl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]propanoic acid Openeye Name: 3-[6-[1-[(4-carbamimidoylphenyl)methoxy]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid CAS Name: 3-[6-[1-[(4-carbamimidoylphenyl)methoxy]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid IUPAC Name: 3-[6-[1-[(4-carbamimidoylphenyl)methoxy]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid Traditional Name: 3-[6-[1-(4-amidinobenzyl)oxyethyl]-1-keto-3,4-dihydroisoquinolin-2-yl]propionic acid Formula: C22H25N3O4 MolecularWeight: 395.4516

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1)C(=O)N(CC2)CCC(=O)O)OCC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CC(C1=CC2=C(C=C1)C(=O)N(CC2)CCC(=O)O)OCC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H25N3O4/c1-14(29-13-15-2-4-16(5-3-15)21(23)24)17-6-7-19-18(12-17)8-10-25(22(19)28)11-9-20(26)27/h2-7,12,14H,8-11,13H2,1H3,(H3,23,24)(H,26,27)