Molecule ID: 12087378

IUPAC Name: (2R,4S)-2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Description: The molecule is a member of the class of 2,5-diketopiperazines obtained via autoaminolysis of amoxicillin. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a member of 2,5-diketopiperazines. It derives from an amoxicillin.

SMILES: CC1(C)S[C@H](C2N=C(O)C(c3ccc(O)cc3)N=C2O)N[C@H]1C(=O)O

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

InChI: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)/t9?,10?,11-,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: -1.8