(2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid

C7H13F2NO4S — CID 61141203

IUPAC(2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-7(2,3)4(5(11)12)10-15(13,14)6(8)9/h4,6,10H,1-3H3,(H,11,12)/t4-/m1/s1
InChIKeyKAJLXCJTAIHPMS-SCSAIBSYSA-N
MW245.25 g/mol
LogP0.63
Rot. Bonds4

About (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid (PubChem CID 61141203) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid
PubChem CID61141203
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name(2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-7(2,3)4(5(11)12)10-15(13,14)6(8)9/h4,6,10H,1-3H3,(H,11,12)/t4-/m1/s1
InChIKeyKAJLXCJTAIHPMS-SCSAIBSYSA-N
XLogP0.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid (CID 61141203) is (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is KAJLXCJTAIHPMS-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-7(2,3)4(5(11)12)10-15(13,14)6(8)9/h4,6,10H,1-3H3,(H,11,12)/t4-/m1/s1.
What are the key properties of (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 245.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61141203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).