5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid

C17H24N2O7 — CID 22093934

IUPAC5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid
SMILESCCOCOCC(CC(C)C(=O)O)N(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O7/c1-4-25-11-26-10-15(9-12(2)17(21)22)18(3)16(20)13-5-7-14(8-6-13)19(23)24/h5-8,12,15H,4,9-11H2,1-3H3,(H,21,22)
InChIKeyABQKREZHCULJFH-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.16
Rot. Bonds11

About 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid

5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid (PubChem CID 22093934) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid
PubChem CID22093934
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid
SMILESCCOCOCC(CC(C)C(=O)O)N(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O7/c1-4-25-11-26-10-15(9-12(2)17(21)22)18(3)16(20)13-5-7-14(8-6-13)19(23)24/h5-8,12,15H,4,9-11H2,1-3H3,(H,21,22)
InChIKeyABQKREZHCULJFH-UHFFFAOYSA-N
XLogP2.16
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': '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]-N-methyl-4-nitrobenzamide
CID 59901549
N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-N-methyl-4-nitrobenzamide
CID 22093988
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22344777
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid (CID 22093934) is 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid is CCOCOCC(CC(C)C(=O)O)N(C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is ABQKREZHCULJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7/c1-4-25-11-26-10-15(9-12(2)17(21)22)18(3)16(20)13-5-7-14(8-6-13)19(23)24/h5-8,12,15H,4,9-11H2,1-3H3,(H,21,22).
What are the key properties of 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid?
5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethoxy)-2-methyl-4-[methyl-(4-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 22093934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).