Molecule ID: 90659902

IUPAC Name: (2S)-3-azaniumyl-2-[[(2R,3R)-3-carbamoyloxirane-2-carbonyl]amino]propanoate

Description: The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine.

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

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

InChI: InChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/t2-,3+,4+/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: -4.7