PDE
Summary
| Name: | PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE |
| Formula: | C13 H17 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 360.256 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{4-[(R)-hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-L-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NC(C(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)O)NC(=O)CCC[P@@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)O)NC(=O)CCCP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | KBXXIYHMPQZHCH-VIFPVBQESA-N |
