2-Amino-4-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-butyric acid
PubChem CID: 641794
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| Compound Synonyms | L-O-Caffeoylhomoserine, 2-Amino-4-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-butyric acid, O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-homoserine, L-homoserine, O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-, InChI=1/C13H15NO6/c14-9(13(18)19)5-6-20-12(17)4-2-8-1-3-10(15)11(16)7-8/h1-4,7,9,15-16H,5-6,14H2,(H,18,19)/b4-2+/t9-/m0/s |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C13H15NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZLSTORCTUAAEH-LXOKAJLYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -1.9 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.215 |
| Compound Name | 2-Amino-4-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-butyric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 281.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7390367999999996 |
| Inchi | InChI=1S/C13H15NO6/c14-9(13(18)19)5-6-20-12(17)4-2-8-1-3-10(15)11(16)7-8/h1-4,7,9,15-16H,5-6,14H2,(H,18,19)/b4-2+/t9-/m0/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OCC[C@@H](C(=O)O)N)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients