N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide

C16H23N3O8 — CID 22093732

IUPACN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide
SMILESCCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C16H23N3O8/c1-3-26-9-27-8-12(6-10(2)15(21)18-23)17-16(22)11-4-5-13(19(24)25)14(20)7-11/h4-5,7,10,12,20,23H,3,6,8-9H2,1-2H3,(H,17,22)(H,18,21)/t10-,12-/m0/s1
InChIKeyHJVMDJBEAIAXFY-JQWIXIFHSA-N
MW385.37 g/mol
LogP0.94
Rot. Bonds11

About N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide

N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide (PubChem CID 22093732) has the molecular formula C16H23N3O8 and a molecular weight of 385.37 g/mol. Its IUPAC name is N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide
PubChem CID22093732
Molecular FormulaC16H23N3O8
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC NameN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide
SMILESCCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C16H23N3O8/c1-3-26-9-27-8-12(6-10(2)15(21)18-23)17-16(22)11-4-5-13(19(24)25)14(20)7-11/h4-5,7,10,12,20,23H,3,6,8-9H2,1-2H3,(H,17,22)(H,18,21)/t10-,12-/m0/s1
InChIKeyHJVMDJBEAIAXFY-JQWIXIFHSA-N
XLogP0.94
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'nitro_group', '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-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22344777
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide
CID 59901549
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 95044749
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(3-hydroxyphenoxy)benzamide
CID 18468383
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24544683
3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672
N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22094030
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide (CID 22093732) is N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide is CCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide?
The InChIKey is HJVMDJBEAIAXFY-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H23N3O8/c1-3-26-9-27-8-12(6-10(2)15(21)18-23)17-16(22)11-4-5-13(19(24)25)14(20)7-11/h4-5,7,10,12,20,23H,3,6,8-9H2,1-2H3,(H,17,22)(H,18,21)/t10-,12-/m0/s1.
What are the key properties of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide?
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide has a molecular weight of 385.37 g/mol, XLogP of 0.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 22093732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).