Molecule ID: 44602473

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

Description: The molecule is an amide formed between ampicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an ampicilloyl group. It derives from an ampicillin.

SMILES: CCCCN=C(O)[C@@H](N=C(O)[C@H](N)c1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1

SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][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/C20H30N4O4S/c1-4-5-11-22-17(26)14(18-24-15(19(27)28)20(2,3)29-18)23-16(25)13(21)12-9-7-6-8-10-12/h6-10,13-15,18,24H,4-5,11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15+,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -0.9