B88
Summary
| Name: | (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid |
| Formula: | C7 H14 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 239.163 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-[[[(1R)-1-azanylethyl]-hydroxy-phosphoryl]methyl]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H](N)[P](O)(=O)C[C@@H](CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.352 | C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](N)[P@](=O)(C[C@@H](CC(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H14NO6P/c1-4(8)15(13,14)3-5(7(11)12)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1 |
| InChIKey | InChI | 1.03 | LWODXTSWCZWQHR-RFZPGFLSSA-N |
