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

C24H28N2O8 — CID 23808146

IUPAC[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(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)c1cccc(OCCO)c1
InChIInChI=1S/C24H28N2O8/c1-3-32-21(11-12-22(29)26-31)23(18-5-4-6-20(15-18)33-14-13-27)34-24(30)25-19-9-7-17(8-10-19)16(2)28/h4-12,15,21,23,27,31H,3,13-14H2,1-2H3,(H,25,30)(H,26,29)/b12-11+/t21-,23-/m1/s1
InChIKeyBAKWUZUXRKFXMJ-ICDXIMRRSA-N
MW472.49 g/mol
LogP3.02
Rot. Bonds12

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

[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23808146) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
PubChem CID23808146
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(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)c1cccc(OCCO)c1
InChIInChI=1S/C24H28N2O8/c1-3-32-21(11-12-22(29)26-31)23(18-5-4-6-20(15-18)33-14-13-27)34-24(30)25-19-9-7-17(8-10-19)16(2)28/h4-12,15,21,23,27,31H,3,13-14H2,1-2H3,(H,25,30)(H,26,29)/b12-11+/t21-,23-/m1/s1
InChIKeyBAKWUZUXRKFXMJ-ICDXIMRRSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23865010
[(E,1S,2R)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892884
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23948782
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid
CID 23808157
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23865011
[(E,1S)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23976867
[(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)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23865130

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23808146) is [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(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)c1cccc(OCCO)c1.
What is the InChIKey of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The InChIKey is BAKWUZUXRKFXMJ-ICDXIMRRSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-3-32-21(11-12-22(29)26-31)23(18-5-4-6-20(15-18)33-14-13-27)34-24(30)25-19-9-7-17(8-10-19)16(2)28/h4-12,15,21,23,27,31H,3,13-14H2,1-2H3,(H,25,30)(H,26,29)/b12-11+/t21-,23-/m1/s1.
What are the key properties of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(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,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23808146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).