02V
Summary
| Name: | (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid |
| Formula: | C9 H11 N O4 |
| Formal charge: | 0 |
| Formula weight: | 197.188 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid |
| OpenEye OEToolkits | 1.7.2 | (2S)-2-[3,4-bis(oxidanyl)phenyl]-2-(methylamino)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(c1cc(O)c(O)cc1)NC |
| InChI | InChI | 1.03 | InChI=1S/C9H11NO4/c1-10-8(9(13)14)5-2-3-6(11)7(12)4-5/h2-4,8,10-12H,1H3,(H,13,14)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | PGFNASLHURMLBI-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN[C@H](C(O)=O)c1ccc(O)c(O)c1 |
| SMILES | CACTVS | 3.370 | CN[CH](C(O)=O)c1ccc(O)c(O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CN[C@@H](c1ccc(c(c1)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CNC(c1ccc(c(c1)O)O)C(=O)O |
