4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid

C11H19F2NO4S — CID 122068714

IUPAC4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NS(=O)(=O)CC1CC(F)(F)C1
InChIInChI=1S/C11H19F2NO4S/c1-10(2,4-3-9(15)16)14-19(17,18)7-8-5-11(12,13)6-8/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyJTNGRAAYPNVVAL-UHFFFAOYSA-N
MW299.34 g/mol
LogP1.59
Rot. Bonds7

About 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid

4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid (PubChem CID 122068714) has the molecular formula C11H19F2NO4S and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid
PubChem CID122068714
Molecular FormulaC11H19F2NO4S
Molecular Weight299.34 g/mol
Exact Mass299.10
IUPAC Name4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NS(=O)(=O)CC1CC(F)(F)C1
InChIInChI=1S/C11H19F2NO4S/c1-10(2,4-3-9(15)16)14-19(17,18)7-8-5-11(12,13)6-8/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyJTNGRAAYPNVVAL-UHFFFAOYSA-N
XLogP1.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid (CID 122068714) is 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NS(=O)(=O)CC1CC(F)(F)C1.
What is the InChIKey of 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid?
The InChIKey is JTNGRAAYPNVVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4S/c1-10(2,4-3-9(15)16)14-19(17,18)7-8-5-11(12,13)6-8/h8,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid?
4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid has a molecular weight of 299.34 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclobutyl)methylsulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).