3-[2-[(4-azanyl-4-carboxy-5-methoxy-3-oxidanylidene-1-sulfanyl-hexan-2-yl)amino]-2-oxidanylidene-ethyl]benzoic acid

Systemtic Name: 3-[2-[(4-azanyl-4-carboxy-5-methoxy-3-oxidanylidene-1-sulfanyl-hexan-2-yl)amino]-2-oxidanylidene-ethyl]benzoic acid Openeye Name: 3-[2-[[3-amino-3-carboxy-4-methoxy-2-oxo-1-(sulfanylmethyl)pentyl]amino]-2-oxo-ethyl]benzoic acid CAS Name: 3-[2-[(4-amino-4-carboxy-1-mercapto-5-methoxy-3-oxohexan-2-yl)amino]-2-oxoethyl]benzoic acid IUPAC Name: 3-[2-[(4-amino-4-carboxy-5-methoxy-3-oxo-1-sulfanylhexan-2-yl)amino]-2-oxoethyl]benzoic acid Traditional Name: 3-[2-[[3-amino-3-carboxy-2-keto-1-(mercaptomethyl)-4-methoxy-pentyl]amino]-2-keto-ethyl]benzoic acid Formula: C17H22N2O7S MolecularWeight: 398.43078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)C(CS)NC(=O)CC1=CC=CC(=C1)C(=O)O)(C(=O)O)N)OC

Isomeric SMILES

CC(C(C(=O)C(CS)NC(=O)CC1=CC=CC(=C1)C(=O)O)(C(=O)O)N)OC

InChI

InChI=1S/C17H22N2O7S/c1-9(26-2)17(18,16(24)25)14(21)12(8-27)19-13(20)7-10-4-3-5-11(6-10)15(22)23/h3-6,9,12,27H,7-8,18H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)