Molecule ID: 46906046

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

Description: The molecule is a compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine. It is a thiazolidinedicarboxylic acid and a dicarboxylic acid. It derives from a benzylpenicillin and a L-cysteine.

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

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

InChI: InChI=1S/C19H25N3O6S2/c1-19(2)14(18(27)28)22-16(30-19)13(15(24)20-11(9-29)17(25)26)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-14,16,22,29H,8-9H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)(H,27,28)/t11-,13+,14-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: -1.4