3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid

C11H20N2O2 — CID 65250665

IUPAC3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCC(C)(C)C#N)C(=O)O
InChIInChI=1S/C11H20N2O2/c1-9(10(14)15)7-13(4)6-5-11(2,3)8-12/h9H,5-7H2,1-4H3,(H,14,15)
InChIKeyUSJNPWWSVXOEFO-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.58
Rot. Bonds6

About 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid

3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid (PubChem CID 65250665) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid
PubChem CID65250665
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCC(C)(C)C#N)C(=O)O
InChIInChI=1S/C11H20N2O2/c1-9(10(14)15)7-13(4)6-5-11(2,3)8-12/h9H,5-7H2,1-4H3,(H,14,15)
InChIKeyUSJNPWWSVXOEFO-UHFFFAOYSA-N
XLogP1.58
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid
CID 65250416
2-[(3-cyano-3-methylbutyl)-methylamino]acetamide
CID 65251652
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
CID 65252348
2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid
CID 112661463
2-[(3-cyano-3-methylbutyl)-methylamino]-N-ethylacetamide
CID 65251211
4-[butan-2-yl(methyl)amino]-2,2-dimethylbutanenitrile
CID 65251542
3-[tert-butyl(methyl)amino]-2-methylpropanoic acid
CID 82111352
4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
CID 106713187
(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid
CID 104876020
3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid
CID 122047170
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
2-methyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]propanoic acid
CID 122120299

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid (CID 65250665) is 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)CCC(C)(C)C#N)C(=O)O.
What is the InChIKey of 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is USJNPWWSVXOEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-9(10(14)15)7-13(4)6-5-11(2,3)8-12/h9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid?
3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 212.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65250665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).