WN6
Summary
| Name: | (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid |
| Formula: | C13 H20 N O4 P |
| Formal charge: | 0 |
| Formula weight: | 285.276 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[[(1R)-1-azanylethyl]-oxidanyl-phosphoryl]methyl]-4-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCc1ccccc1)CP(=O)(O)C(N)C |
| InChI | InChI | 1.03 | InChI=1S/C13H20NO4P/c1-10(14)19(17,18)9-12(13(15)16)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | CTQZPTWALRVXQN-ZYHUDNBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](N)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(N)P(=O)(CC(CCc1ccccc1)C(=O)O)O |
