Alanine, N-methyl-N-allyloxycarbonyl-, pentyl ester
PubChem CID: 91717704
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| Compound Synonyms | XFKXAUYUINCSSC-UHFFFAOYSA-N, Alanine, N-methyl-N-allyloxycarbonyl-, pentyl ester |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H23NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFKXAUYUINCSSC-UHFFFAOYSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -1.999 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.1 |
| Compound Name | Alanine, N-methyl-N-allyloxycarbonyl-, pentyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 257.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 257.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5301460000000002 |
| Inchi | InChI=1S/C13H23NO4/c1-5-7-8-10-17-12(15)11(3)14(4)13(16)18-9-6-2/h6,11H,2,5,7-10H2,1,3-4H3 |
| Smiles | CCCCCOC(=O)C(C)N(C)C(=O)OCC=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients