2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid

C12H17NO3 — CID 79885968

IUPAC2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid
SMILESCCC(Cn1c(C)cc(=O)cc1C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-4-10(12(15)16)7-13-8(2)5-11(14)6-9(13)3/h5-6,10H,4,7H2,1-3H3,(H,15,16)
InChIKeyLQSXWSSTKUSBPG-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.58
Rot. Bonds4

About 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid

2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid (PubChem CID 79885968) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid
PubChem CID79885968
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid
SMILESCCC(Cn1c(C)cc(=O)cc1C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-4-10(12(15)16)7-13-8(2)5-11(14)6-9(13)3/h5-6,10H,4,7H2,1-3H3,(H,15,16)
InChIKeyLQSXWSSTKUSBPG-UHFFFAOYSA-N
XLogP1.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761791
(2R)-3-(2,6-dimethyl-4-oxo-1-pyridinyl)-2-phenylpropanoic acid
CID 124516998
2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid
CID 69227184
2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761781
2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid
CID 67221976
3-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]-5-methylhexanoic acid
CID 79884843
(2S)-2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
CID 108795045
2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
CID 108795013
2-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 108811601
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 79884478
2-(1,2,4-triazol-4-ylmethyl)butanoic acid
CID 65224068
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(1-phenylethyl)acetamide
CID 108794915

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid?
The IUPAC name of 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid (CID 79885968) is 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid?
The canonical SMILES for 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid is CCC(Cn1c(C)cc(=O)cc1C)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid?
The InChIKey is LQSXWSSTKUSBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-10(12(15)16)7-13-8(2)5-11(14)6-9(13)3/h5-6,10H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid?
2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid is sourced from PubChem (CID 79885968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).