(2S)-3-oxidanyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]propanoate

Systemtic Name: (2S)-3-oxidanyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]propanoate Openeye Name: (2S)-3-hydroxy-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]propanoate CAS Name: (2S)-3-hydroxy-2-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]ammonio]propanoate IUPAC Name: (2S)-3-hydroxy-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]propanoate Traditional Name: (2S)-3-hydroxy-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]propionate Formula: C16H21N4O3+ MolecularWeight: 317.36294

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)[NH2+]C(CO)C(=O)[O-]

Isomeric SMILES

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)[NH2+][C@@H](CO)C(=O)[O-]

InChI

InChI=1S/C16H20N4O3/c21-10-13(16(22)23)18-15-11-5-1-2-6-12(11)17-14(19-15)9-20-7-3-4-8-20/h1-2,5-6,13,21H,3-4,7-10H2,(H,22,23)(H,17,18,19)/p+1/t13-/m0/s1