Searching compound
The first query may take a few seconds
Querying local database…
Resolving name in PubChem
Computing descriptors with RDKit
Retrieving bioactivity from ChEMBL
Rendering 2D structure
0 / 5 steps~5.3 s remaining
The first query may take a few seconds
IUPAC(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C16H19N3O4S | — | pubchem |
| Molecular weight | 349.41 | g/mol | chembl |
| 349.4 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| LogP (experimental) | 1.35 | — | pubchem |
| Melting point | 202 °C, with decomposition | — | pubchem |
| Water solubility | SOL IN WATER, DIMETHYL SULFOXIDE; DECOMP @ 199-202 °C; SPECIFIC ROTATION: +287.9 DEG @ 23 °C/D (WATER) /ANHYDROUS FORM/ | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 0.32 | — | chembl |
| XLogP | -1.1 | — | pubchem |
| MolLogP (Crippen) | 0.318 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 5 | — | chembl |
| 6 | — | pubchem | |
| H-bond donors | 3 | — | chembl |
| 3 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 4 | — | chembl |
| 4 | — | pubchem | |
| Polar surface area (TPSA) | 112.73 | Ų | chembl |
| 138 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.675 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.438 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 562 | — | pubchem |
| Heavy atom count | 24 | — | pubchem |
| Molar refractivity | 89.03 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 143.1 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 1 | — | rdkit |
| Aliphatic rings | 2 | — | rdkit |
| Total rings | 3 | — | rdkit |
| Heteroatoms | 8 | — | rdkit |
| Amide bonds | 2 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Ácido carboxílico | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.