2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid

C11H19F2NO4S — CID 122067771

IUPAC2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)CC1CCCC1(F)F)C(=O)O
InChIInChI=1S/C11H19F2NO4S/c1-7(2)9(10(15)16)14-19(17,18)6-8-4-3-5-11(8,12)13/h7-9,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyUBPVFGAASPQUTJ-UHFFFAOYSA-N
MW299.34 g/mol
LogP1.45
Rot. Bonds6

About 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid

2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid (PubChem CID 122067771) has the molecular formula C11H19F2NO4S and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid
PubChem CID122067771
Molecular FormulaC11H19F2NO4S
Molecular Weight299.34 g/mol
Exact Mass299.10
IUPAC Name2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)CC1CCCC1(F)F)C(=O)O
InChIInChI=1S/C11H19F2NO4S/c1-7(2)9(10(15)16)14-19(17,18)6-8-4-3-5-11(8,12)13/h7-9,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyUBPVFGAASPQUTJ-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid (CID 122067771) is 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)CC1CCCC1(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid?
The InChIKey is UBPVFGAASPQUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4S/c1-7(2)9(10(15)16)14-19(17,18)6-8-4-3-5-11(8,12)13/h7-9,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid?
2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid has a molecular weight of 299.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).