(2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid

C7H12F3NO3S — CID 91014222

IUPAC(2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid
SMILESC[C@@H](NS(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO3S/c1-5(6(12)13)11-15(14)4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)/t5-,15?/m1/s1
InChIKeyYVQKSOSDFNOTTM-PYMRYRCNSA-N
MW247.24 g/mol
LogP1.06
Rot. Bonds6

About (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid

(2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid (PubChem CID 91014222) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid
PubChem CID91014222
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Name(2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid
SMILESC[C@@H](NS(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO3S/c1-5(6(12)13)11-15(14)4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)/t5-,15?/m1/s1
InChIKeyYVQKSOSDFNOTTM-PYMRYRCNSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic 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 (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid?
The IUPAC name of (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid (CID 91014222) is (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid?
The canonical SMILES for (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid is C[C@@H](NS(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid?
The InChIKey is YVQKSOSDFNOTTM-PYMRYRCNSA-N. The full InChI is InChI=1S/C7H12F3NO3S/c1-5(6(12)13)11-15(14)4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)/t5-,15?/m1/s1.
What are the key properties of (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid?
(2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid has a molecular weight of 247.24 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,4,4-trifluorobutylsulfinylamino)propanoic acid is sourced from PubChem (CID 91014222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).