S23
Summary
| Name: | N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine |
| Formula: | C21 H27 N2 O5 P |
| Formal charge: | 0 |
| Formula weight: | 418.423 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(2S)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(C(N)C)CC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](N)[P@@](O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](N)[P](O)(=O)C[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](N)[P@@](=O)(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(N)P(=O)(CC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | MMWNOZXGYRPSCJ-LZQZEXGQSA-N |
