(2S,3S)-3-oxidanyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanoate

Systemtic Name: (2S,3S)-3-oxidanyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanoate Openeye Name: (2S,3S)-3-hydroxy-2-[[2-(trifluoromethyl)quinazolin-4-yl]ammonio]butanoate CAS Name: (2S,3S)-3-hydroxy-2-[[2-(trifluoromethyl)-4-quinazolinyl]ammonio]butanoate IUPAC Name: (2S,3S)-3-hydroxy-2-[[2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanoate Traditional Name: (2S,3S)-3-hydroxy-2-[[2-(trifluoromethyl)quinazolin-4-yl]ammonio]butyrate Formula: C13H12F3N3O3 MolecularWeight: 315.24789

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)[O-])[NH2+]C1=NC(=NC2=CC=CC=C21)C(F)(F)F)O

Isomeric SMILES

C[C@@H]([C@@H](C(=O)[O-])[NH2+]C1=NC(=NC2=CC=CC=C21)C(F)(F)F)O

InChI

InChI=1S/C13H12F3N3O3/c1-6(20)9(11(21)22)18-10-7-4-2-3-5-8(7)17-12(19-10)13(14,15)16/h2-6,9,20H,1H3,(H,21,22)(H,17,18,19)/t6-,9-/m0/s1