(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid

C6H8F3NO5S — CID 107774950

IUPAC(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO5S/c1-3(11)10-4(5(12)13)2-16(14,15)6(7,8)9/h4H,2H2,1H3,(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyFVESCHOCMYWBJS-BYPYZUCNSA-N
MW263.19 g/mol
LogP-0.49
Rot. Bonds4

About (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid

(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid (PubChem CID 107774950) has the molecular formula C6H8F3NO5S and a molecular weight of 263.19 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
PubChem CID107774950
Molecular FormulaC6H8F3NO5S
Molecular Weight263.19 g/mol
Exact Mass263.01
IUPAC Name(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO5S/c1-3(11)10-4(5(12)13)2-16(14,15)6(7,8)9/h4H,2H2,1H3,(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyFVESCHOCMYWBJS-BYPYZUCNSA-N
XLogP-0.49
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
CID 107775123
2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid
CID 107768132
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107775070
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid (CID 107774950) is (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid is CC(=O)N[C@@H](CS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid?
The InChIKey is FVESCHOCMYWBJS-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8F3NO5S/c1-3(11)10-4(5(12)13)2-16(14,15)6(7,8)9/h4H,2H2,1H3,(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid?
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid has a molecular weight of 263.19 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid is sourced from PubChem (CID 107774950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).