4-[3,4-bis(oxidanyl)phenyl]carbonyloxy-3-[(4-hydroxyphenyl)carbonylamino]azepane-1-carboxylic acid

Systemtic Name: 4-[3,4-bis(oxidanyl)phenyl]carbonyloxy-3-[(4-hydroxyphenyl)carbonylamino]azepane-1-carboxylic acid Openeye Name: 4-(3,4-dihydroxybenzoyl)oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid CAS Name: 4-[(3,4-dihydroxyphenyl)-oxomethoxy]-3-[[(4-hydroxyphenyl)-oxomethyl]amino]-1-azepanecarboxylic acid IUPAC Name: 4-(3,4-dihydroxybenzoyl)oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid Traditional Name: 3-[(4-hydroxybenzoyl)amino]-4-protocatechuoyloxy-azepane-1-carboxylic acid Formula: C21H22N2O8 MolecularWeight: 430.40798

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(CN(C1)C(=O)O)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C=C3)O)O

Isomeric SMILES

C1CC(C(CN(C1)C(=O)O)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C=C3)O)O

InChI

InChI=1S/C21H22N2O8/c24-14-6-3-12(4-7-14)19(27)22-15-11-23(21(29)30)9-1-2-18(15)31-20(28)13-5-8-16(25)17(26)10-13/h3-8,10,15,18,24-26H,1-2,9,11H2,(H,22,27)(H,29,30)