1N4
Summary
| Name: | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid |
| Formula: | C8 H13 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 199.207 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-azanyl-2-(2-oxidanyl-4-propyl-pyrazol-3-yl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(c1c(cnn1O)CCC)N |
| InChI | InChI | 1.03 | InChI=1S/C8H13N3O3/c1-2-3-5-4-10-11(14)7(5)6(9)8(12)13/h4,6,14H,2-3,9H2,1H3,(H,12,13)/t6-/m1/s1 |
| InChIKey | InChI | 1.03 | SSPXLOGHCJIQFQ-ZCFIWIBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCc1cnn(O)c1[C@@H](N)C(O)=O |
| SMILES | CACTVS | 3.370 | CCCc1cnn(O)c1[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1cnn(c1[C@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1cnn(c1C(C(=O)O)N)O |
