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(E)-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

PubChem CID: 10042201

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Compound Synonyms CHEMBL465182, (2S,E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]ferulamide, SCHEMBL13569345, BDBM50065388
Topological Polar Surface Area 99.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 420.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P11344
Iupac Name (E)-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Prediction Hob 1.0
Xlogp 1.8
Molecular Formula C18H19NO5
Prediction Swissadme 0.0
Inchi Key VJSCHQMOTSXAKB-UOWSJYKBSA-N
Fcsp3 0.1666666666666666
Logs -2.888
Rotatable Bond Count 6.0
Logd 2.174
Compound Name (E)-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Prediction Hob Swissadme 0.0
Exact Mass 329.126
Formal Charge 0.0
Monoisotopic Mass 329.126
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 329.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -3.1852824
Inchi InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+/t16-/m1/s1
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)NC[C@H](C2=CC=C(C=C2)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0