(2S)-3-[4-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-2-[[(3E)-2,6,6-trimethyl-3-(2-oxidanyl-2-oxidanylidene-ethylidene)cyclohexen-1-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-3-[4-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-2-[[(3E)-2,6,6-trimethyl-3-(2-oxidanyl-2-oxidanylidene-ethylidene)cyclohexen-1-yl]carbonylamino]propanoic acid Openeye Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[(3E)-3-(2-hydroxy-2-oxo-ethylidene)-2,6,6-trimethyl-cyclohexene-1-carbonyl]amino]propanoic acid CAS Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[[(3E)-3-(2-hydroxy-2-oxoethylidene)-2,6,6-trimethyl-1-cyclohexenyl]-oxomethyl]amino]propanoic acid IUPAC Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[(3E)-3-(2-hydroxy-2-oxoethylidene)-2,6,6-trimethylcyclohexene-1-carbonyl]amino]propanoic acid Traditional Name: (2S)-3-[4-(2,6-dichlorobenzyl)oxyphenyl]-2-[[(3E)-3-(2-hydroxy-2-keto-ethylidene)-2,6,6-trimethyl-cyclohexene-1-carbonyl]amino]propionic acid Formula: C28H29Cl2NO6 MolecularWeight: 546.43896

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CCC1=CC(=O)O)(C)C)C(=O)NC(CC2=CC=C(C=C2)OCC3=C(C=CC=C3Cl)Cl)C(=O)O

Isomeric SMILES

CC\1=C(C(CC/C1=C\C(=O)O)(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=C(C=CC=C3Cl)Cl)C(=O)O

InChI

InChI=1S/C28H29Cl2NO6/c1-16-18(14-24(32)33)11-12-28(2,3)25(16)26(34)31-23(27(35)36)13-17-7-9-19(10-8-17)37-15-20-21(29)5-4-6-22(20)30/h4-10,14,23H,11-13,15H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)/b18-14+/t23-/m0/s1