(2S,3S)-3-methyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]pentanoate

Systemtic Name: (2S,3S)-3-methyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]pentanoate Openeye Name: (2S,3S)-3-methyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]ammonio]pentanoate CAS Name: (2S,3S)-3-methyl-2-[[6-methyl-2-(trifluoromethyl)-4-quinazolinyl]ammonio]pentanoate IUPAC Name: (2S,3S)-3-methyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]pentanoate Traditional Name: (2S,3S)-3-methyl-2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]ammonio]valerate Formula: C16H18F3N3O2 MolecularWeight: 341.32823

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)[O-])[NH2+]C1=NC(=NC2=C1C=C(C=C2)C)C(F)(F)F

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)[O-])[NH2+]C1=NC(=NC2=C1C=C(C=C2)C)C(F)(F)F

InChI

InChI=1S/C16H18F3N3O2/c1-4-9(3)12(14(23)24)21-13-10-7-8(2)5-6-11(10)20-15(22-13)16(17,18)19/h5-7,9,12H,4H2,1-3H3,(H,23,24)(H,20,21,22)/t9-,12-/m0/s1