OIR
Summary
| Name: | N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE |
| Formula: | C21 H24 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 400.491 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2R)-3-phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C(NC(=O)C(S)Cc1ccccc1)Cc2ccccc2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](S)Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)S |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)S |
| InChI | InChI | 1.03 | InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | CNILVMARPONFBX-JCGIZDLHSA-N |
