P0D
Summary
| Name: | (2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid |
| Formula: | C12 H19 N O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 351.229 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[[(1R)-1-azanylethyl]-phosphonooxy-phosphoryl]methyl]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CP(=O)(OP(=O)(O)O)C(N)C)Cc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C12H19NO7P2/c1-9(13)21(16,20-22(17,18)19)8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H2,17,18,19)/t9-,11-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | KXASHFLSUHEZCK-UODZXCQVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(O)=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](N)[P](=O)(C[CH](Cc1ccccc1)C(O)=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(=O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(N)P(=O)(CC(Cc1ccccc1)C(=O)O)OP(=O)(O)O |
