ZAF
Summary
| Name: | O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID |
| Formula: | C22 H27 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 478.432 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-{[(R)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-alanyl}amino)ethyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-phenylmethoxycarbonylaminopropanoyl]amino]ethyl]phosphoryl]oxy-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(OP(=O)(O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)[P](O)(=O)O[CH](Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NC(C)P(=O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1 |
| InChIKey | InChI | 1.03 | UPJNMOBJDSFRTI-FCEWJHQRSA-N |
