Molecule ID: 9576950

IUPAC Name: (2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoic acid

Description: The molecule is a 1,3-thiazole that is obtained via biohydrolysis of the beta-lactam ring of aztreonam. It has a role as a metabolite and an allergen. It is a member of 1,3-thiazoles, a dicarboxylic acid and a member of sulfamic acids.

SMILES: C[C@H](NS(=O)(=O)O)[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c1csc(=N)[nH]1)C(=O)O

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

InChI: InChI=1S/C13H19N5O9S2/c1-5(18-29(24,25)26)7(10(20)21)16-9(19)8(6-4-28-12(14)15-6)17-27-13(2,3)11(22)23/h4-5,7,18H,1-3H3,(H2,14,15)(H,16,19)(H,20,21)(H,22,23)(H,24,25,26)/b17-8-/t5-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 267.0 Ų
- LogP: -0.5