XIB
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine |
| Formula: | C20 H22 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 386.398 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[(2~{S})-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)NC(C)C(=O)O)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,17+/m1/s1 |
| InChIKey | InChI | 1.06 | LKRYTYVDKGHSPS-DYVFJYSZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2ccccc2 |
