4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide

C16H23BrN2O5 — CID 22093737

IUPAC4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
SMILESCCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O5/c1-3-23-10-24-9-14(8-11(2)15(20)19-22)18-16(21)12-4-6-13(17)7-5-12/h4-7,11,14,22H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)/t11-,14-/m0/s1
InChIKeyRHNKEZSSPKYKBU-FZMZJTMJSA-N
MW403.27 g/mol
LogP2.09
Rot. Bonds10

About 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide

4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide (PubChem CID 22093737) has the molecular formula C16H23BrN2O5 and a molecular weight of 403.27 g/mol. Its IUPAC name is 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
PubChem CID22093737
Molecular FormulaC16H23BrN2O5
Molecular Weight403.27 g/mol
Exact Mass402.08
IUPAC Name4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
SMILESCCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O5/c1-3-23-10-24-9-14(8-11(2)15(20)19-22)18-16(21)12-4-6-13(17)7-5-12/h4-7,11,14,22H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)/t11-,14-/m0/s1
InChIKeyRHNKEZSSPKYKBU-FZMZJTMJSA-N
XLogP2.09
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide
CID 22093732
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
N-[(2S,4S)-5-amino-1-(ethoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 142214641
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 22093757
N-[(2S,4S)-1-(ethoxymethoxy)-5-(2-methoxypropan-2-yloxyamino)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 86593853
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide
CID 22093770
N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide
CID 157080911

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide (CID 22093737) is 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide is CCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide?
The InChIKey is RHNKEZSSPKYKBU-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H23BrN2O5/c1-3-23-10-24-9-14(8-11(2)15(20)19-22)18-16(21)12-4-6-13(17)7-5-12/h4-7,11,14,22H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)/t11-,14-/m0/s1.
What are the key properties of 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide?
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide has a molecular weight of 403.27 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide is sourced from PubChem (CID 22093737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).