[(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
PubChem CID: 13855372
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 84.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H28N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZPAURMDJZOGHU-JWQCQUIFSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.443 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.766 |
| Compound Name | [(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.205 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.619028563636364 |
| Inchi | InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m1/s1 |
| Smiles | CC(=O)OC[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients