KAF
Summary
| Name: | N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine |
| Formula: | C28 H30 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 490.548 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(5S)-5-benzamido-4,4-dihydroxy-6-phenyl-hexanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)CCC(O)(O)C(NC(=O)c1ccccc1)Cc2ccccc2)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)(O)[C@H](Cc2ccccc2)NC(=O)c3ccccc3 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)(O)[CH](Cc2ccccc2)NC(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(=O)O)NC(=O)CCC(C(Cc2ccccc2)NC(=O)c3ccccc3)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H30N2O6/c31-25(29-23(27(33)34)18-20-10-4-1-5-11-20)16-17-28(35,36)24(19-21-12-6-2-7-13-21)30-26(32)22-14-8-3-9-15-22/h1-15,23-24,35-36H,16-19H2,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | XSYPPQBCHNRTIT-ZEQRLZLVSA-N |
