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

C12H23NO3 — CID 43437380

IUPAC2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-6-12(7-2,11(15)16)8-10(14)13(5)9(3)4/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyUNMHCRQMHKNGOF-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.13
Rot. Bonds6

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

2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 43437380) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid
PubChem CID43437380
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-6-12(7-2,11(15)16)8-10(14)13(5)9(3)4/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyUNMHCRQMHKNGOF-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 55010974
2,2-Diethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 55010976
2-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60891736
2,2-Diethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60891932
4-[Butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60948261
2,2-Diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948551
2,2-Diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948659
2,2-Diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60949180
4-[Butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 60949422
2-Methyl-4-oxo-2-propan-2-yl-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949425
2-Methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949568
2-Methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60950075

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid (CID 43437380) is 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)C(C)C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is UNMHCRQMHKNGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-12(7-2,11(15)16)8-10(14)13(5)9(3)4/h9H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43437380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).