(2S)-4-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide
PubChem CID: 163187828
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-4-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H26N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZFOWFPALBQOTD-FEAKQIBJSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.226 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.737 |
| Compound Name | (2S)-4-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.194 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9600288782608697 |
| Inchi | InChI=1S/C18H26N2O3/c1-15(11-14-21)18(23)20-13-6-5-12-19-17(22)10-9-16-7-3-2-4-8-16/h2-4,7-10,15,21H,5-6,11-14H2,1H3,(H,19,22)(H,20,23)/b10-9+/t15-/m0/s1 |
| Smiles | C[C@@H](CCO)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 Duguetia Chrysocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients