(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
PubChem CID: 163193968
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C17H24N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDWIIBRQNZACSH-HBWSCVEGSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.013 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.5 |
| Compound Name | (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.179 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.721036181818182 |
| Inchi | InChI=1S/C17H24N2O3/c1-14(13-20)17(22)19-12-6-5-11-18-16(21)10-9-15-7-3-2-4-8-15/h2-4,7-10,14,20H,5-6,11-13H2,1H3,(H,18,21)(H,19,22)/b10-9+/t14-/m0/s1 |
| Smiles | C[C@@H](CO)C(=O)NCCCCNC(=O)/C=C/C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients