I3J
Summary
| Name: | (2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoic acid |
| Synonyms: | tyrosine isonitrile |
| Formula: | C10 H9 N O3 |
| Formal charge: | 0 |
| Formula weight: | 191.183 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-(4-hydroxyphenyl)-2-isocyano-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1ccc(CC([N+]#[C-])C(=O)O)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C10H9NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6H2,(H,13,14)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | YAVJAMZLLTZAJX-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1ccc(O)cc1)[N+]#[C-] |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1ccc(O)cc1)[N+]#[C-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [C-]#[N+][C@@H](Cc1ccc(cc1)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [C-]#[N+]C(Cc1ccc(cc1)O)C(=O)O |
