JAI
Summary
| Name: | N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine |
| Formula: | C18 H29 N O4 |
| Formal charge: | 0 |
| Formula weight: | 323.427 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine |
| OpenEye OEToolkits | 1.7.6 | (2S,3S)-3-methyl-2-[2-[(1R,2R)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoylamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/CC |
| InChI | InChI | 1.03 | InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | IBZYPBGPOGJMBF-QRHMYKSGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O |
| SMILES | CACTVS | 3.370 | CCC=CC[CH]1[CH](CCC1=O)CC(=O)N[CH]([CH](C)CC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O)O |
