HPI
Summary
| Name: | N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGINE |
| Formula: | C23 H27 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 441.477 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-1-carboxy-3-phenylpropyl]-L-phenylalanyl-L-alpha-asparagine |
| OpenEye OEToolkits | 1.5.0 | (3S)-4-amino-3-[[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C(=O)N)NC(=O)C(NC(C(=O)O)CCc1ccccc1)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.341 | NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc1ccccc1)N[CH](CCc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCC(C(=O)O)NC(Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | FOJUHLDAXGNCIP-FHWLQOOXSA-N |
