35P
Summary
| Name: | (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | OPEN FORM - PENICILLIN V |
| Formula: | C16 H20 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 352.405 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cccc1)OCC(=O)NC(C2NC(C(S2)(C)C)C(O)=O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C16H20N2O5S/c1-16(2)13(15(21)22)18-14(24-16)11(8-19)17-12(20)9-23-10-6-4-3-5-7-10/h3-8,11,13-14,18H,9H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | OQVOJWZOUWGSDX-KWCYVHTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2ccccc2)C=O |
| SMILES | CACTVS | 3.385 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2ccccc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)COc2ccccc2)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(NC(S1)C(C=O)NC(=O)COc2ccccc2)C(=O)O)C |
