AE1
Summary
| Name: | 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID |
| Formula: | C10 H20 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 281.243 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-{[(S)-[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[[(1R)-1-amino-3-hydroxy-3-oxo-propyl]-hydroxy-phosphoryl]methyl]-4-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(CC(C(=O)O)CC(C)C)C(N)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](C[P@@](O)(=O)[C@@H](N)CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@H](C[P@@](=O)([C@H](CC(=O)O)N)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H20NO6P/c1-6(2)3-7(10(14)15)5-18(16,17)8(11)4-9(12)13/h6-8H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | UCHSLOWIDRXYFJ-HTQZYQBOSA-N |
