4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C15H22N2O3S — CID 45292904

IUPAC4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C15H22N2O3S/c1-8(2)11(5)17-12(18)7-21-14-13(15(19)20)9(3)6-10(4)16-14/h6,8,11H,7H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyKNHDOQXDGJFEPV-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.65
Rot. Bonds6

About 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 45292904) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID45292904
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C15H22N2O3S/c1-8(2)11(5)17-12(18)7-21-14-13(15(19)20)9(3)6-10(4)16-14/h6,8,11H,7H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyKNHDOQXDGJFEPV-UHFFFAOYSA-N
XLogP2.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 45292797
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 79681818
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 61358163
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842
2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 55061386
4,6-dimethyl-N-(4-methylphenyl)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylpyridine-3-carboxamide
CID 40985933
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 63987360
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
CID 61359522
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60675395

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 45292904) is 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCC(=O)NC(C)C(C)C)n1.
What is the InChIKey of 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is KNHDOQXDGJFEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-8(2)11(5)17-12(18)7-21-14-13(15(19)20)9(3)6-10(4)16-14/h6,8,11H,7H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 45292904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).