2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

C12H16N2O3S — CID 61358163

IUPAC2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC(C)C(N)=O)n1
InChIInChI=1S/C12H16N2O3S/c1-6-4-8(3)14-11(9(6)12(16)17)18-5-7(2)10(13)15/h4,7H,5H2,1-3H3,(H2,13,15)(H,16,17)
InChIKeyXAYLYVBSJXBSRS-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.61
Rot. Bonds5

About 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 61358163) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID61358163
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC(C)C(N)=O)n1
InChIInChI=1S/C12H16N2O3S/c1-6-4-8(3)14-11(9(6)12(16)17)18-5-7(2)10(13)15/h4,7H,5H2,1-3H3,(H2,13,15)(H,16,17)
InChIKeyXAYLYVBSJXBSRS-UHFFFAOYSA-N
XLogP1.61
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (CID 61358163) is 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCC(C)C(N)=O)n1.
What is the InChIKey of 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is XAYLYVBSJXBSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-6-4-8(3)14-11(9(6)12(16)17)18-5-7(2)10(13)15/h4,7H,5H2,1-3H3,(H2,13,15)(H,16,17).
What are the key properties of 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 61358163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).