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

C10H15NO5S — CID 50894680

IUPAC3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)Cc1ccco1
InChIInChI=1S/C10H15NO5S/c1-2-17(14,15)11(6-5-10(12)13)8-9-4-3-7-16-9/h3-4,7H,2,5-6,8H2,1H3,(H,12,13)
InChIKeyFDBTYPQHWRIZOO-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.91
Rot. Bonds7

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

3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid (PubChem CID 50894680) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
PubChem CID50894680
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)Cc1ccco1
InChIInChI=1S/C10H15NO5S/c1-2-17(14,15)11(6-5-10(12)13)8-9-4-3-7-16-9/h3-4,7H,2,5-6,8H2,1H3,(H,12,13)
InChIKeyFDBTYPQHWRIZOO-UHFFFAOYSA-N
XLogP0.91
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
CID 82326435
3-[furan-2-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 43526885
3-[furan-2-ylmethyl(pentanoyl)amino]propanoic acid
CID 82323491
3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61420879
4-[furan-2-ylmethyl(methyl)sulfamoyl]butanoic acid
CID 43526884
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
N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 64585550
3-[furan-2-ylmethyl(methylsulfonyl)amino]-N-(3-methylbutyl)propanamide
CID 113138509
N-(3,5-dimethylphenyl)-3-[furan-2-ylmethyl(methylsulfonyl)amino]propanamide
CID 113138527
3-[furan-2-ylmethyl(thiophen-2-ylmethyl)sulfamoyl]propanoic acid
CID 60952712

Frequently Asked Questions

What is the IUPAC name of 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid (CID 50894680) is 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid is CCS(=O)(=O)N(CCC(=O)O)Cc1ccco1.
What is the InChIKey of 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid?
The InChIKey is FDBTYPQHWRIZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-2-17(14,15)11(6-5-10(12)13)8-9-4-3-7-16-9/h3-4,7H,2,5-6,8H2,1H3,(H,12,13).
What are the key properties of 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid?
3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 50894680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).