4SJ
Summary
| Name: | N,beta,beta-trimethyl-L-phenylalanine |
| Formula: | C12 H17 N O2 |
| Formal charge: | 0 |
| Formula weight: | 207.269 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N,beta,beta-trimethyl-L-phenylalanine |
| OpenEye OEToolkits | 1.9.2 | (2S)-3-methyl-2-(methylamino)-3-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cccc1)C(C)(C)C(C(O)=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C12H17NO2/c1-12(2,10(13-3)11(14)15)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | CKYHTFZEVIWYBR-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H](C(O)=O)C(C)(C)c1ccccc1 |
| SMILES | CACTVS | 3.385 | CN[CH](C(O)=O)C(C)(C)c1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(c1ccccc1)[C@@H](C(=O)O)NC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(c1ccccc1)C(C(=O)O)NC |
