3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid

C14H19NO6S — CID 154865108

IUPAC3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NS(=O)(=O)c1cccc2c1OCC2
InChIInChI=1S/C14H19NO6S/c1-14(9-20-2,8-12(16)17)15-22(18,19)11-5-3-4-10-6-7-21-13(10)11/h3-5,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyFWCOVCYIFGDCOR-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.78
Rot. Bonds7

About 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid

3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid (PubChem CID 154865108) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid
PubChem CID154865108
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NS(=O)(=O)c1cccc2c1OCC2
InChIInChI=1S/C14H19NO6S/c1-14(9-20-2,8-12(16)17)15-22(18,19)11-5-3-4-10-6-7-21-13(10)11/h3-5,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyFWCOVCYIFGDCOR-UHFFFAOYSA-N
XLogP0.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid (CID 154865108) is 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NS(=O)(=O)c1cccc2c1OCC2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid?
The InChIKey is FWCOVCYIFGDCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-14(9-20-2,8-12(16)17)15-22(18,19)11-5-3-4-10-6-7-21-13(10)11/h3-5,15H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid?
3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid has a molecular weight of 329.37 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-7-ylsulfonylamino)-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 154865108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).