TI1
Summary
| Name: | [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA |
| Formula: | C19 H28 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 380.502 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2S)-2-sulfanylheptanoyl]-L-phenylalanyl-L-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]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)CCCCC)Cc1ccccc1)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.341 | CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)S |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)S |
| InChI | InChI | 1.03 | InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | GOIYKVXXGCPHQU-BPUTZDHNSA-N |
