2-[carboxymethyl-[[3-methyl-5-[3-(3-methyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-2-oxidanyl-phenyl]methyl]amino]ethanoic acid

Systemtic Name: 2-[carboxymethyl-[[3-methyl-5-[3-(3-methyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-2-oxidanyl-phenyl]methyl]amino]ethanoic acid Openeye Name: 2-[carboxymethyl-[[2-hydroxy-5-[3-(4-hydroxy-3-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-3-methyl-phenyl]methyl]amino]acetic acid CAS Name: 2-[carboxymethyl-[[2-hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-3-methylphenyl]methyl]amino]acetic acid IUPAC Name: 2-[carboxymethyl-[[2-hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-3-methylphenyl]methyl]amino]acetic acid Traditional Name: 2-[carboxymethyl-[2-hydroxy-5-[3-(4-hydroxy-3-methyl-phenyl)-1,1-diketo-2,1$l^{6}-benzoxathiol-3-yl]-3-methyl-benzyl]amino]acetic acid Formula: C26H25NO9S MolecularWeight: 527.543

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)C)O

Isomeric SMILES

CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)C)O

InChI

InChI=1S/C26H25NO9S/c1-15-9-18(7-8-21(15)28)26(20-5-3-4-6-22(20)37(34,35)36-26)19-10-16(2)25(33)17(11-19)12-27(13-23(29)30)14-24(31)32/h3-11,28,33H,12-14H2,1-2H3,(H,29,30)(H,31,32)