4-(ethylamino)-2-methyl-4-oxobutanoic acid

C7H13NO3 — CID 21474637

IUPAC4-(ethylamino)-2-methyl-4-oxobutanoic acid
SMILESCCNC(=O)CC(C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-8-6(9)4-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyQIYJULUAXOKAPD-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.23
Rot. Bonds4

About 4-(ethylamino)-2-methyl-4-oxobutanoic acid

4-(ethylamino)-2-methyl-4-oxobutanoic acid (PubChem CID 21474637) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 4-(ethylamino)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(ethylamino)-2-methyl-4-oxobutanoic acid
PubChem CID21474637
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name4-(ethylamino)-2-methyl-4-oxobutanoic acid
SMILESCCNC(=O)CC(C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-8-6(9)4-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyQIYJULUAXOKAPD-UHFFFAOYSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(ethylamino)-2-methyl-4-oxobutanoic acid (CID 21474637) is 4-(ethylamino)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(ethylamino)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(ethylamino)-2-methyl-4-oxobutanoic acid is CCNC(=O)CC(C)C(=O)O.
What is the InChIKey of 4-(ethylamino)-2-methyl-4-oxobutanoic acid?
The InChIKey is QIYJULUAXOKAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-8-6(9)4-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 4-(ethylamino)-2-methyl-4-oxobutanoic acid?
4-(ethylamino)-2-methyl-4-oxobutanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 21474637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).