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

C7H14ClNO3 — CID 162719283

IUPAC4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride
SMILESCCNCC(=O)C(C)C(=O)O.Cl
InChIInChI=1S/C7H13NO3.ClH/c1-3-8-4-6(9)5(2)7(10)11;/h5,8H,3-4H2,1-2H3,(H,10,11);1H
InChIKeyGKNQQYJGYDZUND-UHFFFAOYSA-N
MW195.65 g/mol
LogP0.31
Rot. Bonds5

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

4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride (PubChem CID 162719283) has the molecular formula C7H14ClNO3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride
PubChem CID162719283
Molecular FormulaC7H14ClNO3
Molecular Weight195.65 g/mol
Exact Mass195.07
IUPAC Name4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride
SMILESCCNCC(=O)C(C)C(=O)O.Cl
InChIInChI=1S/C7H13NO3.ClH/c1-3-8-4-6(9)5(2)7(10)11;/h5,8H,3-4H2,1-2H3,(H,10,11);1H
InChIKeyGKNQQYJGYDZUND-UHFFFAOYSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 50.31
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;hydrochloride?
The IUPAC name of 4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride (CID 162719283) is 4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride?
The canonical SMILES for 4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride is CCNCC(=O)C(C)C(=O)O.Cl.
What is the InChIKey of 4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride?
The InChIKey is GKNQQYJGYDZUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.ClH/c1-3-8-4-6(9)5(2)7(10)11;/h5,8H,3-4H2,1-2H3,(H,10,11);1H.
What are the key properties of 4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride?
4-(ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride has a molecular weight of 195.65 g/mol, XLogP of 0.31, 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;hydrochloride is sourced from PubChem (CID 162719283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).