1JK
Summary
| Name: | (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid |
| Formula: | C13 H13 N O3 |
| Formal charge: | 0 |
| Formula weight: | 231.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C)Cc2onc(c1ccccc1)c2 |
| InChI | InChI | 1.03 | InChI=1S/C13H13NO3/c1-9(13(15)16)7-11-8-12(14-17-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | HPQASJUROLCNSA-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Cc1onc(c1)c2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](Cc1onc(c1)c2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](Cc1cc(no1)c2ccccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(Cc1cc(no1)c2ccccc2)C(=O)O |
