235
Summary
| Name: | (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID |
| Formula: | C20 H27 N2 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 454.477 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(phenylsulfonylamino)propyl]phosphoryl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccccc1)NC(C(C)C)P(=O)(O)CC(c2cccc(c2)CN)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](N[S](=O)(=O)c1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](N[S](=O)(=O)c1ccccc1)[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)c1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(NS(=O)(=O)c1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | FNZHLCNFXRRIIC-RBUKOAKNSA-N |
