AS7
Summary
| Name: | N4-(4-cyanobenzyl)-L-asparagine |
| Formula: | C12 H13 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 247.25 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-cyanobenzyl)-L-asparagine |
| OpenEye OEToolkits | 1.7.2 | (2S)-2-azanyl-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CC(=O)NCc1ccc(C#N)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C12H13N3O3/c13-6-8-1-3-9(4-2-8)7-15-11(16)5-10(14)12(17)18/h1-4,10H,5,7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | ZRGFVKOBJUGWGG-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CC(=O)NCc1ccc(cc1)C#N)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CC(=O)NCc1ccc(cc1)C#N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1CNC(=O)C[C@@H](C(=O)O)N)C#N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1CNC(=O)CC(C(=O)O)N)C#N |
