Molecule ID: 2825766

IUPAC Name: (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid

Description: The molecule is a thiazolidinemonocarboxylic acid resulting from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin. It has a role as an epitope. It derives from a benzylpenicillin.

SMILES: CC1(C)S[C@H](CN=C(O)Cc2ccccc2)N[C@H]1C(=O)O

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

InChI: InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: -0.7