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

C11H21NO4 — CID 104759067

IUPAC2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
SMILESCC(C)OCCNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-8(2)16-6-5-12-9(13)7-11(3,4)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyXUSKPOAFKLNHEA-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.03
Rot. Bonds7

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

2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid (PubChem CID 104759067) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
PubChem CID104759067
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
SMILESCC(C)OCCNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-8(2)16-6-5-12-9(13)7-11(3,4)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyXUSKPOAFKLNHEA-UHFFFAOYSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.03
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-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
CID 104759072
4-(3-methoxypropylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65298010
4-(2-aminoethylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302363
2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 113409591
4-(3-ethoxypropylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297863
3-(3-amino-2,2-dimethylpropoxy)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 176679314
4-(4-hydroxybutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 106840413
2-(propan-2-ylamino)-N-(2-propan-2-yloxyethyl)acetamide
CID 104761099
4-[(2-methoxy-2-oxoethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302151
3-(propan-2-ylamino)-N-(2-propan-2-yloxyethyl)propanamide
CID 104761146
2-propan-2-yloxyethylurea
CID 22179539
2-(2-methoxyethoxy)-N-(2-propan-2-yloxyethyl)acetamide
CID 104578556

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid (CID 104759067) is 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid is CC(C)OCCNC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid?
The InChIKey is XUSKPOAFKLNHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-8(2)16-6-5-12-9(13)7-11(3,4)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid?
2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid is sourced from PubChem (CID 104759067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).