2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid

C13H25NO4 — CID 104759072

IUPAC2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCCOC(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-13(6-2,12(16)17)9-11(15)14-7-8-18-10(3)4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeySHHOBIDTWFQSGI-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds9

About 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid

2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid (PubChem CID 104759072) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
PubChem CID104759072
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCCOC(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-13(6-2,12(16)17)9-11(15)14-7-8-18-10(3)4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeySHHOBIDTWFQSGI-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-4-(2-methoxyethylamino)-4-oxobutanoic acid
CID 43529310
2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
CID 104759067
2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 54867533
2-(aminomethyl)-2-ethyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104759851
2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 54867747
2-ethyl-2-[[(2-propan-2-yloxyacetyl)amino]methyl]butanoic acid
CID 112555185
2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid
CID 103206484
2,2-diethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]amino]butanoic acid
CID 60941827
2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529729
2-(propan-2-ylamino)-N-(2-propan-2-yloxyethyl)acetamide
CID 104761099
(2R)-2-amino-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104761131
3-(3-amino-2,2-dimethylpropoxy)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 176679314

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid (CID 104759072) is 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid is CCC(CC)(CC(=O)NCCOC(C)C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid?
The InChIKey is SHHOBIDTWFQSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-13(6-2,12(16)17)9-11(15)14-7-8-18-10(3)4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid?
2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid is sourced from PubChem (CID 104759072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).