Molecule ID: 446136

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

Description: The molecule is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It derives from a benzylamine and a benzylpenicillin.

SMILES: CC1(C)S[C@H]([C@H](N=C(O)Cc2ccccc2)C(O)=NCc2ccccc2)N[C@H]1C(=O)O

SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][S][C@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring2][Ring1][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 0.1