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

C17H25N3O7 — CID 59901549

IUPACN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide
SMILESCCOCOC[C@H](C[C@H](C)C(=O)NO)N(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N3O7/c1-4-26-11-27-10-15(9-12(2)16(21)18-23)19(3)17(22)13-5-7-14(8-6-13)20(24)25/h5-8,12,15,23H,4,9-11H2,1-3H3,(H,18,21)/t12-,15-/m0/s1
InChIKeyWNDOEKRGTKWWEX-WFASDCNBSA-N
MW383.40 g/mol
LogP1.58
Rot. Bonds11

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

N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide (PubChem CID 59901549) has the molecular formula C17H25N3O7 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide
PubChem CID59901549
Molecular FormulaC17H25N3O7
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC NameN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide
SMILESCCOCOC[C@H](C[C@H](C)C(=O)NO)N(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N3O7/c1-4-26-11-27-10-15(9-12(2)16(21)18-23)19(3)17(22)13-5-7-14(8-6-13)20(24)25/h5-8,12,15,23H,4,9-11H2,1-3H3,(H,18,21)/t12-,15-/m0/s1
InChIKeyWNDOEKRGTKWWEX-WFASDCNBSA-N
XLogP1.58
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide
CID 22093988
5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid
CID 22093934
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide
CID 22093732
N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22344777
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
(2R,4R)-4-(ethoxymethoxymethyl)-N-hydroxy-6-(4-nitrophenyl)-6-oxo-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]hexanamide
CID 59901604
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22094030
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide (CID 59901549) is N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide is CCOCOC[C@H](C[C@H](C)C(=O)NO)N(C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide?
The InChIKey is WNDOEKRGTKWWEX-WFASDCNBSA-N. The full InChI is InChI=1S/C17H25N3O7/c1-4-26-11-27-10-15(9-12(2)16(21)18-23)19(3)17(22)13-5-7-14(8-6-13)20(24)25/h5-8,12,15,23H,4,9-11H2,1-3H3,(H,18,21)/t12-,15-/m0/s1.
What are the key properties of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide?
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide has a molecular weight of 383.40 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 59901549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).