059
Summary
| Name: | (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID |
| Formula: | C22 H31 N2 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 482.53 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-[3-(aminomethyl)phenyl]-3-{(S)-hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(phenethylsulfonylamino)propyl]phosphoryl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](N[S](=O)(=O)CCc1ccccc1)[P@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](N[S](=O)(=O)CCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(NS(=O)(=O)CCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | CTQDLSDUHUFBQW-LEWJYISDSA-N |
