2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

C15H22N2O3S — CID 60675441

IUPAC2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SC(C)C(=O)NC(C)(C)C)n1
InChIInChI=1S/C15H22N2O3S/c1-8-7-9(2)16-13(11(8)14(19)20)21-10(3)12(18)17-15(4,5)6/h7,10H,1-6H3,(H,17,18)(H,19,20)
InChIKeyWKDCKLBRXVDVKV-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.79
Rot. Bonds4

About 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 60675441) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID60675441
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SC(C)C(=O)NC(C)(C)C)n1
InChIInChI=1S/C15H22N2O3S/c1-8-7-9(2)16-13(11(8)14(19)20)21-10(3)12(18)17-15(4,5)6/h7,10H,1-6H3,(H,17,18)(H,19,20)
InChIKeyWKDCKLBRXVDVKV-UHFFFAOYSA-N
XLogP2.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (CID 60675441) is 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SC(C)C(=O)NC(C)(C)C)n1.
What is the InChIKey of 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is WKDCKLBRXVDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-8-7-9(2)16-13(11(8)14(19)20)21-10(3)12(18)17-15(4,5)6/h7,10H,1-6H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 60675441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).