(2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

C7H12F3NO5S — CID 104935975

IUPAC(2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESO=C(O)[C@@H](O)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c8-7(9,10)2-1-3-17(15,16)11-4-5(12)6(13)14/h5,11-12H,1-4H2,(H,13,14)/t5-/m0/s1
InChIKeyOJPZTEXELDAGMR-YFKPBYRVSA-N
MW279.24 g/mol
LogP-0.31
Rot. Bonds7

About (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

(2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (PubChem CID 104935975) has the molecular formula C7H12F3NO5S and a molecular weight of 279.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
PubChem CID104935975
Molecular FormulaC7H12F3NO5S
Molecular Weight279.24 g/mol
Exact Mass279.04
IUPAC Name(2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESO=C(O)[C@@H](O)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c8-7(9,10)2-1-3-17(15,16)11-4-5(12)6(13)14/h5,11-12H,1-4H2,(H,13,14)/t5-/m0/s1
InChIKeyOJPZTEXELDAGMR-YFKPBYRVSA-N
XLogP-0.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (CID 104935975) is (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is O=C(O)[C@@H](O)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The InChIKey is OJPZTEXELDAGMR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F3NO5S/c8-7(9,10)2-1-3-17(15,16)11-4-5(12)6(13)14/h5,11-12H,1-4H2,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
(2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid has a molecular weight of 279.24 g/mol, XLogP of -0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 104935975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).