Molecule ID: 70678926

IUPAC Name: (2S,4S,5R,6S)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate

Description: The molecule is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid.

SMILES: CC([O-])=N[C@@H]([C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O)[C@@H](C)O

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

InChI: InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8+,9-,10-,11+,13+/m1/s1

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: -2.3