Molecule ID: 86583457

IUPAC Name: (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate

Description: The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is a tautomer of a bacilysin.

SMILES: C[C@H](N)C(O)=N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O

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

InChI: InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: -2.7