4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C11H21NO5 — CID 82706184

IUPAC4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOCCONC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO5/c1-8(2)11(3,10(14)15)7-9(13)12-17-6-5-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyJURNNWAADKZPIK-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.82
Rot. Bonds8

About 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 82706184) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID82706184
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOCCONC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO5/c1-8(2)11(3,10(14)15)7-9(13)12-17-6-5-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyJURNNWAADKZPIK-UHFFFAOYSA-N
XLogP0.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61142963
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214917
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61499247
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
CID 159806764
2-methyl-4-(3-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54949758
4-(2-aminoethyl)-N-(2-methoxyethoxy)-5,5-dimethylhexanamide
CID 82722451
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
2-methyl-4-(4-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529154
4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 115405506
2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid
CID 43529425
4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60949595
2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
CID 82940325

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 82706184) is 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is COCCONC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is JURNNWAADKZPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-8(2)11(3,10(14)15)7-9(13)12-17-6-5-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 247.29 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 82706184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).