(E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium

C22H28N2O6 — CID 110183024

IUPAC(E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium
SMILESCC(NC(=O)/C=C/C(=O)[O-])C(O)c1ccc(O)cc1.CC([NH3+])C(O)c1ccccc1
InChIInChI=1S/C13H15NO5.C9H13NO/c1-8(14-11(16)6-7-12(17)18)13(19)9-2-4-10(15)5-3-9;1-7(10)9(11)8-5-3-2-4-6-8/h2-8,13,15,19H,1H3,(H,14,16)(H,17,18);2-7,9,11H,10H2,1H3/b7-6+;
InChIKeyKFICRAKKMJVVBJ-UHDJGPCESA-N
MW416.47 g/mol
LogP-0.41
Rot. Bonds7

About (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium

(E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium (PubChem CID 110183024) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium.

Molecular Properties

Compound Name(E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium
PubChem CID110183024
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium
SMILESCC(NC(=O)/C=C/C(=O)[O-])C(O)c1ccc(O)cc1.CC([NH3+])C(O)c1ccccc1
InChIInChI=1S/C13H15NO5.C9H13NO/c1-8(14-11(16)6-7-12(17)18)13(19)9-2-4-10(15)5-3-9;1-7(10)9(11)8-5-3-2-4-6-8/h2-8,13,15,19H,1H3,(H,14,16)(H,17,18);2-7,9,11H,10H2,1H3/b7-6+;
InChIKeyKFICRAKKMJVVBJ-UHDJGPCESA-N
XLogP-0.41
TPSA157.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(1-phenylethylamino)but-2-enoate
CID 4157089
[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]azanium
CID 6931144
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 15210216
4-[(1R)-2-(benzylamino)-1-hydroxypropyl]phenol
CID 71176331
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-phenoxyacetamide
CID 10891430
3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide
CID 19783022
4-benzoyl-N-(1-hydroxy-1-phenylpropan-2-yl)benzamide
CID 154861680
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
4-[(1S,2R)-1-hydroxy-2-(trideuteriomethylamino)propyl]phenol;hydrochloride
CID 169441604

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium?
The IUPAC name of (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium (CID 110183024) is (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium.
What is the SMILES notation for (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium?
The canonical SMILES for (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium is CC(NC(=O)/C=C/C(=O)[O-])C(O)c1ccc(O)cc1.CC([NH3+])C(O)c1ccccc1.
What is the InChIKey of (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium?
The InChIKey is KFICRAKKMJVVBJ-UHDJGPCESA-N. The full InChI is InChI=1S/C13H15NO5.C9H13NO/c1-8(14-11(16)6-7-12(17)18)13(19)9-2-4-10(15)5-3-9;1-7(10)9(11)8-5-3-2-4-6-8/h2-8,13,15,19H,1H3,(H,14,16)(H,17,18);2-7,9,11H,10H2,1H3/b7-6+;.
What are the key properties of (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium?
(E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium has a molecular weight of 416.47 g/mol, XLogP of -0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)azanium is sourced from PubChem (CID 110183024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).