3-(2-tert-butylpyrimidin-5-yl)propanoic acid

C11H16N2O2 — CID 82395371

IUPAC3-(2-tert-butylpyrimidin-5-yl)propanoic acid
SMILESCC(C)(C)c1ncc(CCC(=O)O)cn1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)10-12-6-8(7-13-10)4-5-9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyLHOBDJSXNSMGJI-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.79
Rot. Bonds3

About 3-(2-tert-butylpyrimidin-5-yl)propanoic acid

3-(2-tert-butylpyrimidin-5-yl)propanoic acid (PubChem CID 82395371) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2-tert-butylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-tert-butylpyrimidin-5-yl)propanoic acid
PubChem CID82395371
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-(2-tert-butylpyrimidin-5-yl)propanoic acid
SMILESCC(C)(C)c1ncc(CCC(=O)O)cn1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)10-12-6-8(7-13-10)4-5-9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyLHOBDJSXNSMGJI-UHFFFAOYSA-N
XLogP1.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-tert-butylpyrimidin-5-yl)propan-1-ol
CID 59233535
4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127481
3-[2-(cyclopropylamino)pyrimidin-5-yl]propanoic acid
CID 84675079
3-[5-(carboxymethyl)pyrimidin-2-yl]propanoic acid
CID 14056318
3-(1,2-oxazol-4-yl)propanoic acid
CID 23006336
N-[(2-tert-butylpyrimidin-5-yl)methyl]ethanamine
CID 62755323
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
2-(2-tert-butylpyrimidin-5-yl)-4-hydroxy-3,3-dimethylbutanoic acid
CID 70414050
2-(2-tert-butyl-5-hydroxypyrimidin-4-yl)acetic acid
CID 83884952
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(2-tert-butylpyrimidin-5-yl)propanoic acid (CID 82395371) is 3-(2-tert-butylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-tert-butylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(2-tert-butylpyrimidin-5-yl)propanoic acid is CC(C)(C)c1ncc(CCC(=O)O)cn1.
What is the InChIKey of 3-(2-tert-butylpyrimidin-5-yl)propanoic acid?
The InChIKey is LHOBDJSXNSMGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)10-12-6-8(7-13-10)4-5-9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-tert-butylpyrimidin-5-yl)propanoic acid?
3-(2-tert-butylpyrimidin-5-yl)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 82395371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).