(2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid

C13H16N2O3 — CID 51808696

IUPAC(2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCc1cc(C)n([C@H](C(=O)O)C(C)C)c(=O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-7(2)11(13(17)18)15-9(4)5-8(3)10(6-14)12(15)16/h5,7,11H,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyWNEHVRVYXFLQQC-NSHDSACASA-N
MW248.28 g/mol
LogP1.62
Rot. Bonds3

About (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid

(2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid (PubChem CID 51808696) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
PubChem CID51808696
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCc1cc(C)n([C@H](C(=O)O)C(C)C)c(=O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-7(2)11(13(17)18)15-9(4)5-8(3)10(6-14)12(15)16/h5,7,11H,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyWNEHVRVYXFLQQC-NSHDSACASA-N
XLogP1.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid (CID 51808696) is (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid is Cc1cc(C)n([C@H](C(=O)O)C(C)C)c(=O)c1C#N.
What is the InChIKey of (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The InChIKey is WNEHVRVYXFLQQC-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(2)11(13(17)18)15-9(4)5-8(3)10(6-14)12(15)16/h5,7,11H,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
(2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid is sourced from PubChem (CID 51808696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).