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

C11H21NO3 — CID 141363950

IUPAC4-(hexylamino)-2-methyl-3-oxobutanoic acid
SMILESCCCCCCNCC(=O)C(C)C(=O)O
InChIInChI=1S/C11H21NO3/c1-3-4-5-6-7-12-8-10(13)9(2)11(14)15/h9,12H,3-8H2,1-2H3,(H,14,15)
InChIKeyIBNGTKZYSVUREW-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.45
Rot. Bonds9

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

4-(hexylamino)-2-methyl-3-oxobutanoic acid (PubChem CID 141363950) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-(hexylamino)-2-methyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(hexylamino)-2-methyl-3-oxobutanoic acid
PubChem CID141363950
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-(hexylamino)-2-methyl-3-oxobutanoic acid
SMILESCCCCCCNCC(=O)C(C)C(=O)O
InChIInChI=1S/C11H21NO3/c1-3-4-5-6-7-12-8-10(13)9(2)11(14)15/h9,12H,3-8H2,1-2H3,(H,14,15)
InChIKeyIBNGTKZYSVUREW-UHFFFAOYSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Oxopiperidine-4-carboxylic acid
CID 53644814
4-(Butan-2-ylamino)-2-methyl-3-oxobutanoic acid
CID 58598986
3-Oxopiperidine-4-carboxylic acid hydrochloride
CID 68866602
2-Ethyl-3-oxobutanoic acid;piperidine
CID 70389223
(2S)-2-methyl-4-[[(2S)-2-methylhexyl]amino]butanoic acid
CID 124083011
2-(2-Ethylhexylamino)-3-oxobutanoic acid
CID 140326146
2-Methyl-4-(methylamino)-3-oxobutanoic acid
CID 141180859
2-Methyl-4-(methylamino)-3-oxobutanoic acid;hydrochloride
CID 141753995
4-(Ethylamino)-3-oxobutanoic acid
CID 150854585
3-Methyl-4-(5-methylhexylamino)butanoic acid
CID 156043393
4-(Ethylamino)-2-methyl-3-oxobutanoic acid
CID 162719282
4-(Ethylamino)-2-methyl-3-oxobutanoic acid;hydrochloride
CID 162719283

Frequently Asked Questions

What is the IUPAC name of 4-(hexylamino)-2-methyl-3-oxobutanoic acid?
The IUPAC name of 4-(hexylamino)-2-methyl-3-oxobutanoic acid (CID 141363950) is 4-(hexylamino)-2-methyl-3-oxobutanoic acid.
What is the SMILES notation for 4-(hexylamino)-2-methyl-3-oxobutanoic acid?
The canonical SMILES for 4-(hexylamino)-2-methyl-3-oxobutanoic acid is CCCCCCNCC(=O)C(C)C(=O)O.
What is the InChIKey of 4-(hexylamino)-2-methyl-3-oxobutanoic acid?
The InChIKey is IBNGTKZYSVUREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-4-5-6-7-12-8-10(13)9(2)11(14)15/h9,12H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(hexylamino)-2-methyl-3-oxobutanoic acid?
4-(hexylamino)-2-methyl-3-oxobutanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-2-methyl-3-oxobutanoic acid is sourced from PubChem (CID 141363950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).