3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid

C13H27NO2 — CID 122047170

IUPAC3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid
SMILESCCC(CC)(CC)CN(C)CC(C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-6-13(7-2,8-3)10-14(5)9-11(4)12(15)16/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyYVZDIPKHQQQBNE-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.86
Rot. Bonds8

About 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid

3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 122047170) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid
PubChem CID122047170
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid
SMILESCCC(CC)(CC)CN(C)CC(C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-6-13(7-2,8-3)10-14(5)9-11(4)12(15)16/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyYVZDIPKHQQQBNE-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]propanoic acid
CID 55007733
3-[tert-butyl(methyl)amino]-2-methylpropanoic acid
CID 82111352
2-methyl-3-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 106916265
3-[2,2-dimethylpropyl(ethyl)amino]-2-methylpropanoic acid
CID 65061319
2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid
CID 112661463
3-[(3-ethoxy-2-hydroxypropyl)-methylamino]-2-methylpropanoic acid
CID 63933197
2-methyl-3-[methyl(5-methylhexan-2-yl)amino]propanoic acid
CID 65067442
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid
CID 65250665
3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
CID 62853736
3-[cyclobutylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62861866
3-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 79386168

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid (CID 122047170) is 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid is CCC(CC)(CC)CN(C)CC(C)C(=O)O.
What is the InChIKey of 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is YVZDIPKHQQQBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-13(7-2,8-3)10-14(5)9-11(4)12(15)16/h11H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid?
3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 229.36 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 122047170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).