4-(aminomethyl)benzoate; (2S)-2-azaniumyl-5-oxidanyl-5-oxidanylidene-pentanoate

Systemtic Name: 4-(aminomethyl)benzoate; (2S)-2-azaniumyl-5-oxidanyl-5-oxidanylidene-pentanoate Openeye Name: 4-(aminomethyl)benzoate; (2S)-2-azaniumyl-5-hydroxy-5-oxo-pentanoate CAS Name: 4-(aminomethyl)benzoate; (2S)-2-ammonio-5-hydroxy-5-oxopentanoate IUPAC Name: 4-(aminomethyl)benzoate; (2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate Traditional Name: 4-(aminomethyl)benzoate; (2S)-2-ammonio-5-hydroxy-5-keto-valerate Formula: C13H17N2O6- MolecularWeight: 297.28388

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN)C(=O)[O-].C(CC(=O)O)C(C(=O)[O-])[NH3+]

Isomeric SMILES

C1=CC(=CC=C1CN)C(=O)[O-].C(CC(=O)O)[C@@H](C(=O)[O-])[NH3+]

InChI

InChI=1S/C8H9NO2.C5H9NO4/c9-5-6-1-3-7(4-2-6)8(10)11;6-3(5(9)10)1-2-4(7)8/h1-4H,5,9H2,(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t;3-/m.0/s1