Molecule ID: 21680727

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

Description: The molecule is the penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. It is a conjugate base of a benzylpenicilloic acid.

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

SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][#C][N][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: 0.2