2-[[3-[(E,4R)-1-(4-octylphenyl)-4-oxidanyl-oct-1-enyl]sulfanyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]amino]ethanoic acid

Systemtic Name: 2-[[3-[(E,4R)-1-(4-octylphenyl)-4-oxidanyl-oct-1-enyl]sulfanyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]amino]ethanoic acid Openeye Name: 2-[[3-[(E,4R)-4-hydroxy-1-(4-octylphenyl)oct-1-enyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid CAS Name: 2-[[3-[[(E,4R)-4-hydroxy-1-(4-octylphenyl)oct-1-enyl]thio]-1-oxo-2-[(2,2,2-trifluoro-1-oxoethyl)amino]propyl]amino]acetic acid IUPAC Name: 2-[[3-[(E,4R)-4-hydroxy-1-(4-octylphenyl)oct-1-enyl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid Traditional Name: 2-[[3-[[(E,4R)-4-hydroxy-1-(4-octylphenyl)oct-1-enyl]thio]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid Formula: C29H43F3N2O5S MolecularWeight: 588.72233

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)C(=CCC(CCCC)O)SCC(C(=O)NCC(=O)O)NC(=O)C(F)(F)F

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)/C(=C\C[C@@H](CCCC)O)/SCC(C(=O)NCC(=O)O)NC(=O)C(F)(F)F

InChI

InChI=1S/C29H43F3N2O5S/c1-3-5-7-8-9-10-11-21-13-15-22(16-14-21)25(18-17-23(35)12-6-4-2)40-20-24(27(38)33-19-26(36)37)34-28(39)29(30,31)32/h13-16,18,23-24,35H,3-12,17,19-20H2,1-2H3,(H,33,38)(H,34,39)(H,36,37)/b25-18+/t23-,24?/m1/s1