BOU
Summary
| Name: | (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | CBAP, open form benzoyl-6-amino penicilloic acid, open form |
| Formula: | C22 H22 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 442.485 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.2 | (2R,4S)-2-[(1R)-1-[[2-(2-carboxyphenyl)phenyl]carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3ccccc3c2ccccc2C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H22N2O6S/c1-22(2)17(21(29)30)24-19(31-22)16(11-25)23-18(26)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20(27)28/h3-11,16-17,19,24H,1-2H3,(H,23,26)(H,27,28)(H,29,30)/t16-,17+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | RFZQTRAFQUXQJP-ZIFCJYIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O |
| SMILES | CACTVS | 3.370 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1(C(NC(S1)C(C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C |
