864
Summary
| Name: | (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID |
| Formula: | C22 H29 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 448.449 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-phenylmethoxycarbonylamino-propyl]phosphoryl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NC(=O)OCc2ccccc2)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)OCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(NC(=O)OCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | SFUOOKBZBVUDBC-VQTJNVASSA-N |
