2,4-bis(2-methylpropylamino)-4-oxobutanoic acid

C12H24N2O3 — CID 2957472

IUPAC2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
SMILESCC(C)CNC(=O)CC(NCC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-13-10(12(16)17)5-11(15)14-7-9(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQOYQCEBPJLCXQP-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.85
Rot. Bonds8

About 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid

2,4-bis(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 2957472) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
PubChem CID2957472
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
SMILESCC(C)CNC(=O)CC(NCC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-13-10(12(16)17)5-11(15)14-7-9(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQOYQCEBPJLCXQP-UHFFFAOYSA-N
XLogP0.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid (CID 2957472) is 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid is CC(C)CNC(=O)CC(NCC(C)C)C(=O)O.
What is the InChIKey of 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid?
The InChIKey is QOYQCEBPJLCXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)6-13-10(12(16)17)5-11(15)14-7-9(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid?
2,4-bis(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2957472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).