(E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide

C15H21NO6 — CID 23920856

IUPAC(E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide
SMILESCCO[C@H](/C=C/C(=O)NO)[C@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C15H21NO6/c1-2-21-13(7-8-14(18)16-20)15(19)11-3-5-12(6-4-11)22-10-9-17/h3-8,13,15,17,19-20H,2,9-10H2,1H3,(H,16,18)/b8-7+/t13-,15-/m1/s1
InChIKeyJUOMJKWUQWBCNZ-KHGFPJFYSA-N
MW311.33 g/mol
LogP0.56
Rot. Bonds9

About (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide

(E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide (PubChem CID 23920856) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide.

Molecular Properties

Compound Name(E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide
PubChem CID23920856
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide
SMILESCCO[C@H](/C=C/C(=O)NO)[C@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C15H21NO6/c1-2-21-13(7-8-14(18)16-20)15(19)11-3-5-12(6-4-11)22-10-9-17/h3-8,13,15,17,19-20H,2,9-10H2,1H3,(H,16,18)/b8-7+/t13-,15-/m1/s1
InChIKeyJUOMJKWUQWBCNZ-KHGFPJFYSA-N
XLogP0.56
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E,4R,5R)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enamide
CID 23892787
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
(2E,4E,6R,7S)-N,7-dihydroxy-7-[4-(2-hydroxyethoxy)phenyl]-3,6-dimethylhepta-2,4-dienamide
CID 23789283
(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol
CID 23976788
(E,5S)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enamide
CID 23846706
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23808146
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
CID 23921063
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836887
(E,4R,5R)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2,3,4-trimethylpent-2-enamide
CID 23874742
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23865011
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23750171

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide?
The IUPAC name of (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide (CID 23920856) is (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide.
What is the SMILES notation for (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide?
The canonical SMILES for (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide is CCO[C@H](/C=C/C(=O)NO)[C@H](O)c1ccc(OCCO)cc1.
What is the InChIKey of (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide?
The InChIKey is JUOMJKWUQWBCNZ-KHGFPJFYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-2-21-13(7-8-14(18)16-20)15(19)11-3-5-12(6-4-11)22-10-9-17/h3-8,13,15,17,19-20H,2,9-10H2,1H3,(H,16,18)/b8-7+/t13-,15-/m1/s1.
What are the key properties of (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide?
(E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide has a molecular weight of 311.33 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide is sourced from PubChem (CID 23920856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).