5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid

C13H19NO5S — CID 63946988

IUPAC5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid
SMILESCCCC(C)NC(=O)C(C)S(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H19NO5S/c1-4-5-8(2)14-12(15)9(3)20(18)11-7-6-10(19-11)13(16)17/h6-9H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyLAYCEIKMIRZROB-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.78
Rot. Bonds7

About 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid

5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid (PubChem CID 63946988) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid
PubChem CID63946988
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid
SMILESCCCC(C)NC(=O)C(C)S(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H19NO5S/c1-4-5-8(2)14-12(15)9(3)20(18)11-7-6-10(19-11)13(16)17/h6-9H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyLAYCEIKMIRZROB-UHFFFAOYSA-N
XLogP1.78
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63944972
5-(2-methylpentylsulfinyl)furan-2-carboxylic acid
CID 63946985
2-(4-fluorophenyl)sulfinyl-N-pentan-2-ylpropanamide
CID 63792090
2-(4-amino-2-fluorophenyl)sulfinyl-N-pentan-2-ylpropanamide
CID 81192671
5-methylsulfinylfuran-2-carboxylic acid
CID 63946376
5-(1-aminobutyl)furan-2-carboxylic acid
CID 55292890
5-(octan-2-ylamino)furan-2-carboxylic acid
CID 62206373
2-[4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxyphenyl]acetic acid
CID 43113710
5-(4-hydroxybutan-2-ylamino)furan-2-carboxylic acid
CID 83176620
5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid
CID 65477316
(2S)-2-amino-N-pentan-2-yl-2-phenylacetamide
CID 104897097

Frequently Asked Questions

What is the IUPAC name of 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid?
The IUPAC name of 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid (CID 63946988) is 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid?
The canonical SMILES for 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid is CCCC(C)NC(=O)C(C)S(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid?
The InChIKey is LAYCEIKMIRZROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-4-5-8(2)14-12(15)9(3)20(18)11-7-6-10(19-11)13(16)17/h6-9H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid?
5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid is sourced from PubChem (CID 63946988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).