Molecule ID: 53262353

IUPAC Name: (2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate

Description: The molecule is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-alpha-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-muramoyl-L-alanine.

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

SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-1/t5-,6+,8+,9+,10+,11+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 178.0 Ų
- LogP: -1.7