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

3,4-dihydroxy-1-(pentylamino)pentan-2-one
CID 174828129
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
carbonic acid;N-hexylhexan-1-amine
CID 174995198
(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid
CID 91122441
sodium;2-(hexadecylamino)acetic acid;hydride
CID 174739572
2-aminopropanoic acid;N-pentylpentan-1-amine
CID 174916137
2-[2-[2-(hexadecylamino)ethylamino]ethylamino]acetic acid
CID 10091506
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
CID 159703654
N-butan-2-yl-2-(octylamino)acetamide
CID 78914360
3,8-dihydroxy-1-(pentylamino)octan-2-one
CID 174714877
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
2-(hexadecylamino)propanoic acid
CID 15919803

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).