Molecule ID: 44602472

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

Description: The molecule is an amide formed between benzylpenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a benzylpenicillin.

SMILES: CCCCN=C(O)[C@@H](N=C(O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1

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

InChI: InChI=1S/C20H29N3O4S/c1-4-5-11-21-17(25)15(18-23-16(19(26)27)20(2,3)28-18)22-14(24)12-13-9-7-6-8-10-13/h6-10,15-16,18,23H,4-5,11-12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,18-/m1/s1

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