MP4
Summary
| Name: | (2S)-amino(3,5-dihydroxy-4-methylphenyl)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)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-2-[4-methyl-3,5-bis(oxidanyl)phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(c1cc(O)c(c(O)c1)C)N |
| InChI | InChI | 1.03 | InChI=1S/C9H11NO4/c1-4-6(11)2-5(3-7(4)12)8(10)9(13)14/h2-3,8,11-12H,10H2,1H3,(H,13,14)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | SWLKZHMYZFDCGZ-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1c(O)cc(cc1O)[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.370 | Cc1c(O)cc(cc1O)[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(cc(cc1O)[C@@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(cc(cc1O)C(C(=O)O)N)O |
