Molecule ID: 122391255

IUPAC Name: (2R,4S)-2-[(R)-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-carboxymethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

Description: The molecule is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.

SMILES: CC1(C)S[C@H]([C@H](N=C(O)[C@H](N)c2ccc([O-])cc2)C(=O)O)N[C@H]1C(=O)O

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

InChI: InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/p-1/t9-,10+,11+,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 190.0 Ų
- LogP: -3.9