PAZ
Summary
| Name: | N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine |
| Formula: | C9 H18 N O8 P |
| Formal charge: | 0 |
| Formula weight: | 299.215 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine |
| OpenEye OEToolkits | 1.5.0 | 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OCC(C(O)C(=O)NCCC(=O)O)(C)C)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | XHFVGHPGDLDEQO-ZETCQYMHSA-N |
