(2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid

C13H20N2O2 — CID 70419075

IUPAC(2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1cnc(C(C)(C)C)nc1
InChIInChI=1S/C13H20N2O2/c1-8(2)10(11(16)17)9-6-14-12(15-7-9)13(3,4)5/h6-8,10H,1-5H3,(H,16,17)/t10-/m0/s1
InChIKeyIOWIZOHVIJNOGZ-JTQLQIEISA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds3

About (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid

(2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid (PubChem CID 70419075) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid
PubChem CID70419075
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1cnc(C(C)(C)C)nc1
InChIInChI=1S/C13H20N2O2/c1-8(2)10(11(16)17)9-6-14-12(15-7-9)13(3,4)5/h6-8,10H,1-5H3,(H,16,17)/t10-/m0/s1
InChIKeyIOWIZOHVIJNOGZ-JTQLQIEISA-N
XLogP2.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid (CID 70419075) is (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)c1cnc(C(C)(C)C)nc1.
What is the InChIKey of (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid?
The InChIKey is IOWIZOHVIJNOGZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(2)10(11(16)17)9-6-14-12(15-7-9)13(3,4)5/h6-8,10H,1-5H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid?
(2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-tert-butylpyrimidin-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 70419075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).