5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid

C13H19NO5S — CID 63944972

IUPAC5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)C(C)S(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H19NO5S/c1-5-13(3,4)14-11(15)8(2)20(18)10-7-6-9(19-10)12(16)17/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyNSTCQRFYVMTQLS-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.78
Rot. Bonds6

About 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid

5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid (PubChem CID 63944972) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
PubChem CID63944972
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)C(C)S(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H19NO5S/c1-5-13(3,4)14-11(15)8(2)20(18)10-7-6-9(19-10)12(16)17/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyNSTCQRFYVMTQLS-UHFFFAOYSA-N
XLogP1.78
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63944584
5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63946988
2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 60983510
2-(2-aminophenyl)sulfinyl-N-(2-methylbutan-2-yl)propanamide
CID 61367476
5-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfonylfuran-2-carboxylic acid
CID 63943573
5-methylsulfinylfuran-2-carboxylic acid
CID 63946376
5-(2-methylpentylsulfinyl)furan-2-carboxylic acid
CID 63946985
5-[1-(3-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 106330201
5-[(2-methyl-1-phenylpropan-2-yl)amino]furan-2-carboxylic acid
CID 113360552
5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid
CID 131111101
[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7406844
2-(2-aminopropylsulfinyl)-N-(2-methylbutan-2-yl)propanamide
CID 81189075

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid?
The IUPAC name of 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid (CID 63944972) is 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid is CCC(C)(C)NC(=O)C(C)S(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid?
The InChIKey is NSTCQRFYVMTQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-5-13(3,4)14-11(15)8(2)20(18)10-7-6-9(19-10)12(16)17/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid?
5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid is sourced from PubChem (CID 63944972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).