[(2S)-6-azanyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]azanium; 2-(4-indazol-2-ylphenyl)propanoate

Systemtic Name: [(2S)-6-azanyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]azanium; 2-(4-indazol-2-ylphenyl)propanoate Openeye Name: [(1S)-5-amino-1-carboxy-pentyl]ammonium; 2-(4-indazol-2-ylphenyl)propanoate CAS Name: [(2S)-6-amino-1-hydroxy-1-oxohexan-2-yl]ammonium; 2-[4-(2-indazolyl)phenyl]propanoate IUPAC Name: [(2S)-6-amino-1-hydroxy-1-oxohexan-2-yl]azanium; 2-(4-indazol-2-ylphenyl)propanoate Traditional Name: [(1S)-5-amino-1-carboxy-pentyl]ammonium; 2-(4-indazol-2-ylphenyl)propionate Formula: C22H28N4O4 MolecularWeight: 412.48212

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=C(C=C1)N2C=C3C=CC=CC3=N2)C(=O)[O-].C(CCN)CC(C(=O)O)[NH3+]

Isomeric SMILES

CC(C1=CC=C(C=C1)N2C=C3C=CC=CC3=N2)C(=O)[O-].C(CCN)C[C@@H](C(=O)O)[NH3+]

InChI

InChI=1S/C16H14N2O2.C6H14N2O2/c1-11(16(19)20)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)17-18;7-4-2-1-3-5(8)6(9)10/h2-11H,1H3,(H,19,20);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1