Molecule ID: 86289940

IUPAC Name: (2S)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]propanoic acid

Description: The molecule is a L-cysteine derivative that is L-cysteine sulfoxide in which the hydrogen attached to sulfur is replaced by a 5-L-histidyl group. It has a role as a marine metabolite. It is a sulfoxide, a L-cysteine derivative, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide dizwitterion.

SMILES: N[C@@H](Cc1nc[nH]c1S(=O)C[C@H](N)C(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring1][#Branch1][C][C][N][=C][NH1][C][=Ring1][Branch1][S][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: -7.4