96Z
Summary
| Name: | beta-(1-azulenyl)-L-alanine |
| Synonyms: | (2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid |
| Formula: | C13 H13 N O2 |
| Formal charge: | 0 |
| Formula weight: | 215.248 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-azulen-1-yl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | OFJOITXZODXNIG-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccc2cccccc12)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc2cccccc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc-2ccc(c2cc1)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc-2ccc(c2cc1)CC(C(=O)O)N |
