[(R)-[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate
PubChem CID: 163064441
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(R)-[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H26N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SORSUPGCQWSYDP-OAQYLSRUSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.915 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.342 |
| Compound Name | [(R)-[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.282139600000001 |
| Inchi | InChI=1S/C22H26N2O6/c1-14(2)11-20(28)23-22(29)17-13-24(9-10-25)18(12-19(17)27)21(30-15(3)26)16-7-5-4-6-8-16/h4-8,12-14,21,25H,9-11H2,1-3H3,(H,23,28,29)/t21-/m1/s1 |
| Smiles | CC(C)CC(=O)NC(=O)C1=CN(C(=CC1=O)[C@@H](C2=CC=CC=C2)OC(=O)C)CCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients