2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid

C12H23NO4 — CID 104551496

IUPAC2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C(C)CO)C(=O)O
InChIInChI=1S/C12H23NO4/c1-5-12(6-2,11(16)17)7-10(15)13(4)9(3)8-14/h9,14H,5-8H2,1-4H3,(H,16,17)
InChIKeyHQJXUPQNOGNLLO-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.11
Rot. Bonds7

About 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid (PubChem CID 104551496) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid
PubChem CID104551496
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C(C)CO)C(=O)O
InChIInChI=1S/C12H23NO4/c1-5-12(6-2,11(16)17)7-10(15)13(4)9(3)8-14/h9,14H,5-8H2,1-4H3,(H,16,17)
InChIKeyHQJXUPQNOGNLLO-UHFFFAOYSA-N
XLogP1.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobutanoic acid
CID 60948695
4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 63223026
2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid
CID 43578399
2,2-diethyl-4-[ethyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 43437635
2-bromo-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 104551581
N-(1-hydroxypropan-2-yl)-N-methyl-3-oxobutanamide
CID 104551888
N-(1-hydroxypropan-2-yl)-N,2,2-trimethylbutanamide
CID 104553489
2-[2-[1-hydroxypropan-2-yl(methyl)amino]-2-oxoethoxy]acetic acid
CID 104551501
N-(1-hydroxypropan-2-yl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115968619
4-[butyl(2-hydroxyethyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 54875034
4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylpentanamide
CID 104556903
N-(1-hydroxypropan-2-yl)-N-methylbut-3-enamide
CID 104553462

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid (CID 104551496) is 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)C(C)CO)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is HQJXUPQNOGNLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-12(6-2,11(16)17)7-10(15)13(4)9(3)8-14/h9,14H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 104551496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).