NXU
Summary
| Name: | (2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Formula: | C19 H22 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 390.453 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-1-[(2-oxidanylnaphthalen-1-yl)carbonylamino]ethyl]-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C1SC(C(N1)C(=O)O)(C)C)CO)c3c2ccccc2ccc3O |
| InChI | InChI | 1.03 | InChI=1S/C19H22N2O5S/c1-19(2)15(18(25)26)21-17(27-19)12(9-22)20-16(24)14-11-6-4-3-5-10(11)7-8-13(14)23/h3-8,12,15,17,21-23H,9H2,1-2H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | BZLDRFAHCQLJIH-ISTRZQFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)NC(=O)c2c(O)ccc3ccccc23 |
| SMILES | CACTVS | 3.385 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](CO)NC(=O)c2c(O)ccc3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1([C@@H](N[C@H](S1)[C@@H](CO)NC(=O)c2c3ccccc3ccc2O)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(NC(S1)C(CO)NC(=O)c2c3ccccc3ccc2O)C(=O)O)C |
