(2S)-4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanoate

Systemtic Name: (2S)-4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanoate Openeye Name: (2S)-4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]ammonio]butanoate CAS Name: (2S)-4-(methylthio)-2-[[6-methyl-2-(trifluoromethyl)-4-quinazolinyl]ammonio]butanoate IUPAC Name: (2S)-4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanoate Traditional Name: (2S)-4-(methylthio)-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]ammonio]butyrate Formula: C15H16F3N3O2S MolecularWeight: 359.36665

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(N=C2[NH2+]C(CCSC)C(=O)[O-])C(F)(F)F

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(N=C2[NH2+][C@@H](CCSC)C(=O)[O-])C(F)(F)F

InChI

InChI=1S/C15H16F3N3O2S/c1-8-3-4-10-9(7-8)12(21-14(20-10)15(16,17)18)19-11(13(22)23)5-6-24-2/h3-4,7,11H,5-6H2,1-2H3,(H,22,23)(H,19,20,21)/t11-/m0/s1