3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid

C12H19NO5S — CID 82326435

IUPAC3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
SMILESCCCCS(=O)(=O)N(CCC(=O)O)Cc1ccco1
InChIInChI=1S/C12H19NO5S/c1-2-3-9-19(16,17)13(7-6-12(14)15)10-11-5-4-8-18-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,14,15)
InChIKeyRIDPSCVCFPFEKG-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.69
Rot. Bonds9

About 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid

3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid (PubChem CID 82326435) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
PubChem CID82326435
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
SMILESCCCCS(=O)(=O)N(CCC(=O)O)Cc1ccco1
InChIInChI=1S/C12H19NO5S/c1-2-3-9-19(16,17)13(7-6-12(14)15)10-11-5-4-8-18-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,14,15)
InChIKeyRIDPSCVCFPFEKG-UHFFFAOYSA-N
XLogP1.69
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
CID 50894680
4-[furan-2-ylmethyl(methyl)sulfamoyl]butanoic acid
CID 43526884
3-[furan-2-ylmethyl(pentanoyl)amino]propanoic acid
CID 82323491
3-[furan-2-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 43526885
3-chloro-N-ethyl-N-(furan-2-ylmethyl)propane-1-sulfonamide
CID 60958479
3-[furan-2-ylmethyl(thiophen-2-ylmethyl)sulfamoyl]propanoic acid
CID 60952712
3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61420879
4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid
CID 50894510
N-ethyl-2-(ethylamino)-N-(furan-2-ylmethyl)ethanesulfonamide
CID 54972545
3-[furan-2-ylmethyl(methylsulfonyl)amino]-N-(2-phenylethyl)propanamide
CID 113138485
3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61420829
N-(furan-2-ylmethyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113138450

Frequently Asked Questions

What is the IUPAC name of 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid (CID 82326435) is 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid is CCCCS(=O)(=O)N(CCC(=O)O)Cc1ccco1.
What is the InChIKey of 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid?
The InChIKey is RIDPSCVCFPFEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-2-3-9-19(16,17)13(7-6-12(14)15)10-11-5-4-8-18-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,14,15).
What are the key properties of 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid?
3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid has a molecular weight of 289.35 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82326435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).