(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
PubChem CID: 15342283
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| Topological Polar Surface Area | 99.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H27N3O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDJOYQHYIQZYQR-MIMFYIINSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.503 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.744 |
| Compound Name | (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 385.182 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.182 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.355386081481482 |
| Inchi | InChI=1S/C21H27N3O2S/c1-14(2)18(23-17(25)11-10-16-8-6-5-7-9-16)20(26)24-19(15(3)4)21-22-12-13-27-21/h5-15,18-19H,1-4H3,(H,23,25)(H,24,26)/b11-10+/t18-,19-/m0/s1 |
| Smiles | CC(C)[C@@H](C1=NC=CS1)NC(=O)[C@H](C(C)C)NC(=O)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients