Molecule ID: 86289932

IUPAC Name: (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]selanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

Description: The molecule is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylselenocysteine.

SMILES: C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H](N)C(=O)O)[nH]1)C(=O)[O-]

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][N][=C][Branch1][N][Se][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][N][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: nan