QAC
Summary
| Name: | N-[4-(hydroxymethyl)benzoyl]-beta-alanine |
| Formula: | C11 H13 N O4 |
| Formal charge: | 0 |
| Formula weight: | 223.225 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[4-(hydroxymethyl)benzoyl]-beta-alanine |
| OpenEye OEToolkits | 1.9.2 | 3-[[4-(hydroxymethyl)phenyl]carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCNC(=O)c1ccc(cc1)CO |
| InChI | InChI | 1.03 | InChI=1S/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15) |
| InChIKey | InChI | 1.03 | CXBCVBTXSPPVAG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1ccc(cc1)C(=O)NCCC(O)=O |
| SMILES | CACTVS | 3.385 | OCc1ccc(cc1)C(=O)NCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CO)C(=O)NCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CO)C(=O)NCCC(=O)O |
