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

Systemtic Name: (2S)-2-azaniumyl-3-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanyl-propanoate Openeye Name: (2S)-2-azaniumyl-3-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanyl-propanoate CAS Name: (2S)-2-ammonio-3-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]thio]propanoate IUPAC Name: (2S)-2-azaniumyl-3-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanylpropanoate Traditional Name: (2S)-2-ammonio-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]thio]propionate Formula: C16H21N4O2S+ MolecularWeight: 333.42854

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)SCC(C(=O)[O-])[NH3+]

Isomeric SMILES

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)SC[C@H](C(=O)[O-])[NH3+]

InChI

InChI=1S/C16H20N4O2S/c17-12(16(21)22)10-23-15-11-5-1-2-6-13(11)18-14(19-15)9-20-7-3-4-8-20/h1-2,5-6,12H,3-4,7-10,17H2,(H,21,22)/p+1/t12-/m1/s1