(2R)-3-oxidanyl-2-[(2-pentan-3-ylquinazolin-1-ium-4-yl)azaniumyl]propanoate

Systemtic Name: (2R)-3-oxidanyl-2-[(2-pentan-3-ylquinazolin-1-ium-4-yl)azaniumyl]propanoate Openeye Name: (2R)-2-[[2-(1-ethylpropyl)quinazolin-1-ium-4-yl]ammonio]-3-hydroxy-propanoate CAS Name: (2R)-3-hydroxy-2-[(2-pentan-3-yl-4-quinazolin-1-iumyl)ammonio]propanoate IUPAC Name: (2R)-3-hydroxy-2-[(2-pentan-3-ylquinazolin-1-ium-4-yl)azaniumyl]propanoate Traditional Name: (2R)-2-[[2-(1-ethylpropyl)quinazolin-1-ium-4-yl]ammonio]-3-hydroxy-propionate Formula: C16H22N3O3+ MolecularWeight: 304.36418

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C1=[NH+]C2=CC=CC=C2C(=N1)[NH2+]C(CO)C(=O)[O-]

Isomeric SMILES

CCC(CC)C1=[NH+]C2=CC=CC=C2C(=N1)[NH2+][C@H](CO)C(=O)[O-]

InChI

InChI=1S/C16H21N3O3/c1-3-10(4-2)14-17-12-8-6-5-7-11(12)15(19-14)18-13(9-20)16(21)22/h5-8,10,13,20H,3-4,9H2,1-2H3,(H,21,22)(H,17,18,19)/p+1/t13-/m1/s1