1,3-bis[3,5-bis(trifluoromethyl)phenoxy]propan-2-one; 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

Systemtic Name: 1,3-bis[3,5-bis(trifluoromethyl)phenoxy]propan-2-one; 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid Openeye Name: 2-[[2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]propanoic acid; 1,3-bis[3,5-bis(trifluoromethyl)phenoxy]propan-2-one CAS Name: 1,3-bis[3,5-bis(trifluoromethyl)phenoxy]-2-propanone; 2-[[1-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoic acid IUPAC Name: 1,3-bis[3,5-bis(trifluoromethyl)phenoxy]propan-2-one; 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid Traditional Name: 2-[[2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]propionic acid; 1,3-bis[3,5-bis(trifluoromethyl)phenoxy]acetone Formula: C39H32F12N2O8 MolecularWeight: 884.660818

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2.C1=C(C=C(C=C1C(F)(F)F)OCC(=O)COC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F

Isomeric SMILES

CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2.C1=C(C=C(C=C1C(F)(F)F)OCC(=O)COC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C20H22N2O5.C19H10F12O3/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16;20-16(21,22)9-1-10(17(23,24)25)4-14(3-9)33-7-13(32)8-34-15-5-11(18(26,27)28)2-12(6-15)19(29,30)31/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25);1-6H,7-8H2