4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

C13H18N2O3S — CID 79554641

IUPAC4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-4-13(2,3)15-11(16)8-19-9-5-6-14-10(7-9)12(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJRKSBEVHXJMPNP-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.18
Rot. Bonds6

About 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 79554641) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
PubChem CID79554641
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-4-13(2,3)15-11(16)8-19-9-5-6-14-10(7-9)12(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJRKSBEVHXJMPNP-UHFFFAOYSA-N
XLogP2.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (CID 79554641) is 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is CCC(C)(C)NC(=O)CSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is JRKSBEVHXJMPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-13(2,3)15-11(16)8-19-9-5-6-14-10(7-9)12(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).