(2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid

C12H14F3NO5S — CID 122101434

IUPAC(2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cc(F)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO5S/c1-6(2)10(11(17)18)16-22(19,20)9-5-7(13)3-4-8(9)21-12(14)15/h3-6,10,12,16H,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyXZUKPVSWXKSPBX-SNVBAGLBSA-N
MW341.31 g/mol
LogP1.81
Rot. Bonds7

About (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 122101434) has the molecular formula C12H14F3NO5S and a molecular weight of 341.31 g/mol. Its IUPAC name is (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID122101434
Molecular FormulaC12H14F3NO5S
Molecular Weight341.31 g/mol
Exact Mass341.05
IUPAC Name(2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cc(F)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO5S/c1-6(2)10(11(17)18)16-22(19,20)9-5-7(13)3-4-8(9)21-12(14)15/h3-6,10,12,16H,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyXZUKPVSWXKSPBX-SNVBAGLBSA-N
XLogP1.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]pentanoic acid
CID 122101407
(2R)-2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
CID 120606796
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 114517798
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673
2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]propanamide
CID 43890558
(2S,3R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935327
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid (CID 122101434) is (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1cc(F)ccc1OC(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is XZUKPVSWXKSPBX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F3NO5S/c1-6(2)10(11(17)18)16-22(19,20)9-5-7(13)3-4-8(9)21-12(14)15/h3-6,10,12,16H,1-2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 341.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(difluoromethoxy)-5-fluorophenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122101434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).