5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid

C10H16F3NO6S — CID 83046757

IUPAC5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
SMILESCOC(=O)CCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO6S/c1-20-8(15)4-3-7(9(16)17)14-21(18,19)6-2-5-10(11,12)13/h7,14H,2-6H2,1H3,(H,16,17)
InChIKeyWQWAOSRTZJACLE-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.65
Rot. Bonds9

About 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid

5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid (PubChem CID 83046757) has the molecular formula C10H16F3NO6S and a molecular weight of 335.30 g/mol. Its IUPAC name is 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
PubChem CID83046757
Molecular FormulaC10H16F3NO6S
Molecular Weight335.30 g/mol
Exact Mass335.07
IUPAC Name5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
SMILESCOC(=O)CCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO6S/c1-20-8(15)4-3-7(9(16)17)14-21(18,19)6-2-5-10(11,12)13/h7,14H,2-6H2,1H3,(H,16,17)
InChIKeyWQWAOSRTZJACLE-UHFFFAOYSA-N
XLogP0.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(2S)-2-amino-4-carboxybutanoyl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate
CID 57910390
(4S)-4-amino-5-oxo-5-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-fluorosulfonylethoxy)pentoxy]pentanoic acid
CID 57910399
(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid
CID 172738603
(2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid
CID 53362707
2-(Trifluoromethylsulfonylamino)pentanedioic acid
CID 54925737
2-(Difluoromethylsulfonylamino)pentanedioic acid
CID 60829299
(2S)-2-(difluoromethylsulfonylamino)pentanedioic acid
CID 61145219
2-(Difluoromethylsulfonylamino)-5-methoxypentanoic acid
CID 81078135
5-Methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 81078399
2-(Difluoromethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786234
5-Methoxy-5-oxo-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 82787311
(2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid
CID 83068026

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The IUPAC name of 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid (CID 83046757) is 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid is COC(=O)CCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The InChIKey is WQWAOSRTZJACLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO6S/c1-20-8(15)4-3-7(9(16)17)14-21(18,19)6-2-5-10(11,12)13/h7,14H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid has a molecular weight of 335.30 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid is sourced from PubChem (CID 83046757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).