(2S)-3-(4-hydroxyphenyl)-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
PubChem CID: 44566557
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| Compound Synonyms | CHEMBL463911 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2S)-3-(4-hydroxyphenyl)-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H27NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLWSWKGGZQCLDU-ZRUKUQQCSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.463 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.554 |
| Compound Name | (2S)-3-(4-hydroxyphenyl)-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 373.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2852282444444443 |
| Inchi | InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3-/t15?,17?,18-/m0/s1 |
| Smiles | CC/C=C\CC1C(CCC1=O)CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all