3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid

C8H12F3NO5S — CID 79792005

IUPAC3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid
SMILESCC(NC1CS(=O)(=O)CC1O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO5S/c1-7(6(14)15,8(9,10)11)12-4-2-18(16,17)3-5(4)13/h4-5,12-13H,2-3H2,1H3,(H,14,15)
InChIKeyAVUDVNGHUFPLPU-UHFFFAOYSA-N
MW291.25 g/mol
LogP-0.86
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid (PubChem CID 79792005) has the molecular formula C8H12F3NO5S and a molecular weight of 291.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid
PubChem CID79792005
Molecular FormulaC8H12F3NO5S
Molecular Weight291.25 g/mol
Exact Mass291.04
IUPAC Name3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid
SMILESCC(NC1CS(=O)(=O)CC1O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO5S/c1-7(6(14)15,8(9,10)11)12-4-2-18(16,17)3-5(4)13/h4-5,12-13H,2-3H2,1H3,(H,14,15)
InChIKeyAVUDVNGHUFPLPU-UHFFFAOYSA-N
XLogP-0.86
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid with MolForge

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Related Compounds

Sbb015208
CID 2772235
2,2,2-trifluoroethyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734074
2,2,2-trifluoroethyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734076
2,2,2-trifluoroethyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734078
2,2,2-trifluoroethyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734080
2,2,2-Trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 43837531
1,1-Dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid
CID 63166432
2-[(4-Hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258349
2-(2-Ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788947
2-(3-Ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789419
3,3,3-Trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid
CID 79789907
2-[(1,1-Dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791821

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid (CID 79792005) is 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid is CC(NC1CS(=O)(=O)CC1O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid?
The InChIKey is AVUDVNGHUFPLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO5S/c1-7(6(14)15,8(9,10)11)12-4-2-18(16,17)3-5(4)13/h4-5,12-13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid has a molecular weight of 291.25 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79792005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).