5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid

C8H13F3N2O6S — CID 114806989

IUPAC5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
SMILESCOC(=O)CCC(NS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O6S/c1-19-6(14)3-2-5(7(15)16)13-20(17,18)12-4-8(9,10)11/h5,12-13H,2-4H2,1H3,(H,15,16)
InChIKeyCRQDHLGKMWNEKB-UHFFFAOYSA-N
MW322.26 g/mol
LogP-0.62
Rot. Bonds8

About 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid

5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid (PubChem CID 114806989) has the molecular formula C8H13F3N2O6S and a molecular weight of 322.26 g/mol. Its IUPAC name is 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
PubChem CID114806989
Molecular FormulaC8H13F3N2O6S
Molecular Weight322.26 g/mol
Exact Mass322.04
IUPAC Name5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
SMILESCOC(=O)CCC(NS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O6S/c1-19-6(14)3-2-5(7(15)16)13-20(17,18)12-4-8(9,10)11/h5,12-13H,2-4H2,1H3,(H,15,16)
InChIKeyCRQDHLGKMWNEKB-UHFFFAOYSA-N
XLogP-0.62
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 114805476
(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid
CID 114005093
2-(cyclopropylsulfamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114806990
2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid
CID 114806412
methyl 2-(2,2,2-trifluoroethylsulfamoylamino)acetate
CID 114811439
(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 104977827
methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
CID 114811435
(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005099
(2R)-2-(cyclopentylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005100
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid?
The IUPAC name of 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid (CID 114806989) is 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid is COC(=O)CCC(NS(=O)(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid?
The InChIKey is CRQDHLGKMWNEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O6S/c1-19-6(14)3-2-5(7(15)16)13-20(17,18)12-4-8(9,10)11/h5,12-13H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid?
5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid has a molecular weight of 322.26 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid is sourced from PubChem (CID 114806989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).