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IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C29H53NO5 | — | pubchem |
| Molecular weight | 495.75 | g/mol | chembl |
| 495.7 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| LogP (experimental) | log Kow = 8.53 | — | pubchem |
| Melting point | 40-50 | — | pubchem |
| Water solubility | Practically insoluble in water, freely soluble in chloroform, and very soluble in methanol and ethanol. | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 6.88 | — | chembl |
| XLogP | 10 | — | pubchem |
| MolLogP (Crippen) | 6.882 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 5 | — | chembl |
| 5 | — | pubchem | |
| H-bond donors | 1 | — | chembl |
| 1 | — | pubchem | |
| Lipinski violations | 1 | — | chembl |
| 1 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 23 | — | chembl |
| 23 | — | pubchem | |
| Polar surface area (TPSA) | 81.70 | Ų | chembl |
| 81.7 | Ų | pubchem | |
| Passes Lipinski rule | No | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.095 | — | rdkit |
| Passes Veber rule | No | — | rdkit |
| Fraction Csp³ | 0.897 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 579 | — | pubchem |
| Heavy atom count | 35 | — | pubchem |
| Molar refractivity | 140.9 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 214.2 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 0 | — | rdkit |
| Aliphatic rings | 1 | — | rdkit |
| Total rings | 1 | — | rdkit |
| Heteroatoms | 6 | — | rdkit |
| Amide bonds | 1 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Éster | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.