2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid

C13H17NO4 — CID 82151725

IUPAC2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCC(=O)c1ccc(C)n(C(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C13H17NO4/c1-7(2)11(13(17)18)14-8(3)5-6-10(9(4)15)12(14)16/h5-7,11H,1-4H3,(H,17,18)
InChIKeyRVDDWQPCJIOOLR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.64
Rot. Bonds4

About 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid

2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid (PubChem CID 82151725) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
PubChem CID82151725
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCC(=O)c1ccc(C)n(C(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C13H17NO4/c1-7(2)11(13(17)18)14-8(3)5-6-10(9(4)15)12(14)16/h5-7,11H,1-4H3,(H,17,18)
InChIKeyRVDDWQPCJIOOLR-UHFFFAOYSA-N
XLogP1.64
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Acetyl-4-hydroxy-6-methyl-2-oxo-1,2-dihydro-1-pyridyl)acetic acid
CID 54697134
2-(3-Acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
CID 12852671
(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 69472111
(2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 69472991
(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid
CID 69473997
(2R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475377
5-Acetyl-1,3-diethyl-6-oxopyridine-2-carboxylic acid
CID 70430372
(2R)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 89503067
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
CID 141307778
2-(3-Acetyl-2-oxo-1-pyridinyl)acetic acid
CID 141307783
2-(3-Ethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 156284107
(3S)-1-methyl-5,7-dioxo-3H-indolizine-3-carboxylic acid
CID 175429990

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid (CID 82151725) is 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid is CC(=O)c1ccc(C)n(C(C(=O)O)C(C)C)c1=O.
What is the InChIKey of 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The InChIKey is RVDDWQPCJIOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(2)11(13(17)18)14-8(3)5-6-10(9(4)15)12(14)16/h5-7,11H,1-4H3,(H,17,18).
What are the key properties of 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid is sourced from PubChem (CID 82151725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).