5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid

C12H17NO6S — CID 63943573

IUPAC5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO6S/c1-4-12(2,3)13-9(14)7-20(17,18)10-6-5-8(19-10)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBPEGBIVZQWEZBJ-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.06
Rot. Bonds6

About 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid

5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid (PubChem CID 63943573) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid
PubChem CID63943573
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO6S/c1-4-12(2,3)13-9(14)7-20(17,18)10-6-5-8(19-10)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBPEGBIVZQWEZBJ-UHFFFAOYSA-N
XLogP1.06
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methylpentan-3-ylsulfamoyl)furan-2-carboxylic acid
CID 106328341
5-(2-methylsulfonylethylsulfonyl)furan-2-carboxylic acid
CID 63943584
5-(ethylsulfamoyl)furan-2-carboxylic acid
CID 43149834
5-(2-methoxyethylsulfonyl)furan-2-carboxylic acid
CID 63943954
5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid
CID 63941435
5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid
CID 63943575
5-(pentan-3-ylsulfamoyl)furan-2-carboxylic acid
CID 43149833
5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63944972
5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid
CID 106704914
5-[[3-(diethylamino)-3-oxopropyl]sulfamoyl]furan-2-carboxylic acid
CID 60926737
5-(2,2,2-trifluoroethylsulfamoyl)furan-2-carboxylic acid
CID 29077583
potassium 5-carboxyfuran-2-sulfonate
CID 90486300

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid (CID 63943573) is 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid is CCC(C)(C)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid?
The InChIKey is BPEGBIVZQWEZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-4-12(2,3)13-9(14)7-20(17,18)10-6-5-8(19-10)11(15)16/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid?
5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 63943573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).