4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

C13H17N3O4S — CID 79561719

IUPAC4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCC(C)(C)NC(=O)NC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C13H17N3O4S/c1-13(2,3)16-12(20)15-10(17)7-21-8-4-5-14-9(6-8)11(18)19/h4-6H,7H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyBUCQHPFDQYRDLQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.50
Rot. Bonds4

About 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 79561719) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
PubChem CID79561719
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCC(C)(C)NC(=O)NC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C13H17N3O4S/c1-13(2,3)16-12(20)15-10(17)7-21-8-4-5-14-9(6-8)11(18)19/h4-6H,7H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyBUCQHPFDQYRDLQ-UHFFFAOYSA-N
XLogP1.50
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554045
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554641
4-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554554
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554377
4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554876
N-(tert-butylcarbamoyl)-2-(3-hydroxyphenyl)sulfanylacetamide
CID 104590387
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 43302063
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
N-(tert-butylcarbamoyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 5155672
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (CID 79561719) is 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is CC(C)(C)NC(=O)NC(=O)CSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is BUCQHPFDQYRDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-13(2,3)16-12(20)15-10(17)7-21-8-4-5-14-9(6-8)11(18)19/h4-6H,7H2,1-3H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79561719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).