W4T
Summary
| Name: | 3-bromo-S-beta-phenylalanine |
| Synonyms: | (3S)-3-azanyl-3-(3-bromophenyl)propanoic acid |
| Formula: | C9 H10 Br N O2 |
| Formal charge: | 0 |
| Formula weight: | 244.085 Da |
| Component type: | peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-azanyl-3-(3-bromophenyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | RLYAXKJHJUXZOT-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(O)=O)c1cccc(Br)c1 |
| SMILES | CACTVS | 3.385 | N[CH](CC(O)=O)c1cccc(Br)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)[C@H](CC(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)C(CC(=O)O)N |
