[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

C22H24N2O7 — CID 23836887

IUPAC[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESC[C@H](/C=C/C(=O)NO)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C22H24N2O7/c1-15(7-12-19(26)24-29)20(16-8-10-18(11-9-16)30-14-13-25)31-22(28)23-21(27)17-5-3-2-4-6-17/h2-12,15,20,25,29H,13-14H2,1H3,(H,24,26)(H,23,27,28)/b12-7+/t15-,20+/m1/s1
InChIKeyZYOBCIQXWXUCEM-LTOJDGJDSA-N
MW428.44 g/mol
LogP2.36
Rot. Bonds9

About [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23836887) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
PubChem CID23836887
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESC[C@H](/C=C/C(=O)NO)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C22H24N2O7/c1-15(7-12-19(26)24-29)20(16-8-10-18(11-9-16)30-14-13-25)31-22(28)23-21(27)17-5-3-2-4-6-17/h2-12,15,20,25,29H,13-14H2,1H3,(H,24,26)(H,23,27,28)/b12-7+/t15-,20+/m1/s1
InChIKeyZYOBCIQXWXUCEM-LTOJDGJDSA-N
XLogP2.36
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23779305
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23836890
(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid
CID 23892804
[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23778737
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23779034
[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23892736
[(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)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23948455
[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23846796
[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23864820
[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948934
[(E,1S,2R)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892884

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23836887) is [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is C[C@H](/C=C/C(=O)NO)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The InChIKey is ZYOBCIQXWXUCEM-LTOJDGJDSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-15(7-12-19(26)24-29)20(16-8-10-18(11-9-16)30-14-13-25)31-22(28)23-21(27)17-5-3-2-4-6-17/h2-12,15,20,25,29H,13-14H2,1H3,(H,24,26)(H,23,27,28)/b12-7+/t15-,20+/m1/s1.
What are the key properties of [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 428.44 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23836887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).