4-(ethylamino)-2-methyl-3-oxobutanoic acid

C7H13NO3 — CID 162719282

IUPAC4-(ethylamino)-2-methyl-3-oxobutanoic acid
SMILESCCNCC(=O)C(C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-8-4-6(9)5(2)7(10)11/h5,8H,3-4H2,1-2H3,(H,10,11)
InChIKeyQAFBKIGZGWUKNT-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.11
Rot. Bonds5

About 4-(ethylamino)-2-methyl-3-oxobutanoic acid

4-(ethylamino)-2-methyl-3-oxobutanoic acid (PubChem CID 162719282) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 4-(ethylamino)-2-methyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(ethylamino)-2-methyl-3-oxobutanoic acid
PubChem CID162719282
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name4-(ethylamino)-2-methyl-3-oxobutanoic acid
SMILESCCNCC(=O)C(C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-8-4-6(9)5(2)7(10)11/h5,8H,3-4H2,1-2H3,(H,10,11)
InChIKeyQAFBKIGZGWUKNT-UHFFFAOYSA-N
XLogP-0.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-2-methyl-3-oxobutanoic acid?
The IUPAC name of 4-(ethylamino)-2-methyl-3-oxobutanoic acid (CID 162719282) is 4-(ethylamino)-2-methyl-3-oxobutanoic acid.
What is the SMILES notation for 4-(ethylamino)-2-methyl-3-oxobutanoic acid?
The canonical SMILES for 4-(ethylamino)-2-methyl-3-oxobutanoic acid is CCNCC(=O)C(C)C(=O)O.
What is the InChIKey of 4-(ethylamino)-2-methyl-3-oxobutanoic acid?
The InChIKey is QAFBKIGZGWUKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-8-4-6(9)5(2)7(10)11/h5,8H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-(ethylamino)-2-methyl-3-oxobutanoic acid?
4-(ethylamino)-2-methyl-3-oxobutanoic acid has a molecular weight of 159.18 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-2-methyl-3-oxobutanoic acid is sourced from PubChem (CID 162719282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).