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

C7H12F3NO4S — CID 83068615

IUPAC(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESC[C@@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-5(6(12)13)11-16(14,15)4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyNEOBHCSVPYSLRD-RXMQYKEDSA-N
MW263.24 g/mol
LogP0.72
Rot. Bonds6

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

(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (PubChem CID 83068615) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
PubChem CID83068615
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESC[C@@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-5(6(12)13)11-16(14,15)4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyNEOBHCSVPYSLRD-RXMQYKEDSA-N
XLogP0.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The IUPAC name of (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (CID 83068615) is (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is C[C@@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The InChIKey is NEOBHCSVPYSLRD-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-5(6(12)13)11-16(14,15)4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)/t5-/m1/s1.
What are the key properties of (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 83068615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).