UXQ
Summary
| Name: | (2S)-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid |
| Formula: | C12 H15 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 270.712 Da |
| Component type: | peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H15ClN2O3/c13-6-11(16)15-7-9-3-1-8(2-4-9)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 | RWUOHIWHSADJQS-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C[C@@H](C(=O)O)N)CNC(=O)CCl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1CC(C(=O)O)N)CNC(=O)CCl |
