3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: 2-(benzyloxycarbonylamino)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-propanoic acid CAS Name: 3-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: 2-(benzyloxycarbonylamino)-3-[[2-nitro-4-(trifluoromethyl)phenyl]thio]propionic acid Formula: C18H15F3N2O6S MolecularWeight: 444.38171

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NC(CSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)NC(CSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C18H15F3N2O6S/c19-18(20,21)12-6-7-15(14(8-12)23(27)28)30-10-13(16(24)25)22-17(26)29-9-11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H,22,26)(H,24,25)