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

C16H23N3O7 — CID 22093743

IUPACN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
SMILESCCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O7/c1-3-25-10-26-9-13(8-11(2)15(20)18-22)17-16(21)12-4-6-14(7-5-12)19(23)24/h4-7,11,13,22H,3,8-10H2,1-2H3,(H,17,21)(H,18,20)/t11-,13-/m0/s1
InChIKeyNBOPLHGBSHBJPQ-AAEUAGOBSA-N
MW369.37 g/mol
LogP1.24
Rot. Bonds11

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

N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide (PubChem CID 22093743) has the molecular formula C16H23N3O7 and a molecular weight of 369.37 g/mol. Its IUPAC name is N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
PubChem CID22093743
Molecular FormulaC16H23N3O7
Molecular Weight369.37 g/mol
Exact Mass369.15
IUPAC NameN-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
SMILESCCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O7/c1-3-25-10-26-9-13(8-11(2)15(20)18-22)17-16(21)12-4-6-14(7-5-12)19(23)24/h4-7,11,13,22H,3,8-10H2,1-2H3,(H,17,21)(H,18,20)/t11-,13-/m0/s1
InChIKeyNBOPLHGBSHBJPQ-AAEUAGOBSA-N
XLogP1.24
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
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-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide
CID 22093732
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
N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide
CID 22093988
N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22094030
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
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-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide
CID 157080911
4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 18468439
[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate
CID 20590829

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide (CID 22093743) is N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide is CCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide?
The InChIKey is NBOPLHGBSHBJPQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23N3O7/c1-3-25-10-26-9-13(8-11(2)15(20)18-22)17-16(21)12-4-6-14(7-5-12)19(23)24/h4-7,11,13,22H,3,8-10H2,1-2H3,(H,17,21)(H,18,20)/t11-,13-/m0/s1.
What are the key properties of N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide?
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide has a molecular weight of 369.37 g/mol, XLogP of 1.24, 11 rotatable bonds, 3 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]-4-nitrobenzamide is sourced from PubChem (CID 22093743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).