BWX
Summary
| Name: | (2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid |
| Synonyms: | N-(S)-Ibuprofenoyl-L-Phenylalanine |
| Formula: | C22 H27 N O3 |
| Formal charge: | 0 |
| Formula weight: | 353.455 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[(2~{S})-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | DLGZLSXGUQFDHQ-JXFKEZNVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Cc1ccc(cc1)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)Cc1ccc(cc1)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](c1ccc(cc1)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)Cc1ccc(cc1)C(C)C(=O)NC(Cc2ccccc2)C(=O)O |
