[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

C24H28N2O8 — CID 23948946

IUPAC[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
SMILESCCO[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C24H28N2O8/c1-3-32-21(12-13-22(29)26-31)23(18-6-10-20(11-7-18)33-15-14-27)34-24(30)25-19-8-4-17(5-9-19)16(2)28/h4-13,21,23,27,31H,3,14-15H2,1-2H3,(H,25,30)(H,26,29)/b13-12+/t21-,23-/m0/s1
InChIKeyXJUSJOFFPSNNID-OIYLYIPGSA-N
MW472.49 g/mol
LogP3.02
Rot. Bonds12

About [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23948946) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
PubChem CID23948946
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
SMILESCCO[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C24H28N2O8/c1-3-32-21(12-13-22(29)26-31)23(18-6-10-20(11-7-18)33-15-14-27)34-24(30)25-19-8-4-17(5-9-19)16(2)28/h4-13,21,23,27,31H,3,14-15H2,1-2H3,(H,25,30)(H,26,29)/b13-12+/t21-,23-/m0/s1
InChIKeyXJUSJOFFPSNNID-OIYLYIPGSA-N
XLogP3.02
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23808146
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23865010
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
CID 23921063
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
(E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide
CID 23920856
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23750171
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23865011
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(1S,2R,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874731

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23948946) is [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is CCO[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The InChIKey is XJUSJOFFPSNNID-OIYLYIPGSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-3-32-21(12-13-22(29)26-31)23(18-6-10-20(11-7-18)33-15-14-27)34-24(30)25-19-8-4-17(5-9-19)16(2)28/h4-13,21,23,27,31H,3,14-15H2,1-2H3,(H,25,30)(H,26,29)/b13-12+/t21-,23-/m0/s1.
What are the key properties of [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 472.49 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23948946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).