5PG
Summary
| Name: | (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid |
| Synonyms: | N-METHYL-4-HYDROXY-PHENYLGLYCINE |
| Formula: | C9 H11 N O3 |
| Formal charge: | 0 |
| Formula weight: | 181.189 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-(4-hydroxyphenyl)-2-methylamino-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC)c1ccc(O)cc1 |
| SMILES_CANONICAL | CACTVS | 3.352 | CN[C@H](C(O)=O)c1ccc(O)cc1 |
| SMILES | CACTVS | 3.352 | CN[CH](C(O)=O)c1ccc(O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CN[C@@H](c1ccc(cc1)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CNC(c1ccc(cc1)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H11NO3/c1-10-8(9(12)13)6-2-4-7(11)5-3-6/h2-5,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | IGBFTIYLYPOJFU-QMMMGPOBSA-N |
