3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid

C12H23NO3 — CID 82329356

IUPAC3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
SMILESCCCCN(CC(C)C(=O)O)C(C)C(C)=O
InChIInChI=1S/C12H23NO3/c1-5-6-7-13(10(3)11(4)14)8-9(2)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyNOGOAQNTPUKEAV-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.79
Rot. Bonds8

About 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid

3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid (PubChem CID 82329356) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
PubChem CID82329356
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
SMILESCCCCN(CC(C)C(=O)O)C(C)C(C)=O
InChIInChI=1S/C12H23NO3/c1-5-6-7-13(10(3)11(4)14)8-9(2)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyNOGOAQNTPUKEAV-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329403
3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329391
3-[butyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323303
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[dibutylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 62853369
3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid
CID 62853681
2-[di(undecyl)amino]propanoic acid
CID 101313686
(2S)-2-(didecylamino)propanoic acid
CID 54553800
3-[3-(dimethylamino)propyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82330415
3-[[butyl(methyl)sulfamoyl]-methylamino]-2-methylpropanoic acid
CID 55007438
3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 82329065
3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329308

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid (CID 82329356) is 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid is CCCCN(CC(C)C(=O)O)C(C)C(C)=O.
What is the InChIKey of 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is NOGOAQNTPUKEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-6-7-13(10(3)11(4)14)8-9(2)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid?
3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).