5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid

C7H12F3NO5S — CID 81078399

IUPAC5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid
SMILESCOCCCC(NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO5S/c1-16-4-2-3-5(6(12)13)11-17(14,15)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyAAYQBXHCDQPLLQ-UHFFFAOYSA-N
MW279.24 g/mol
LogP0.31
Rot. Bonds7

About 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid

5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid (PubChem CID 81078399) has the molecular formula C7H12F3NO5S and a molecular weight of 279.24 g/mol. Its IUPAC name is 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid
PubChem CID81078399
Molecular FormulaC7H12F3NO5S
Molecular Weight279.24 g/mol
Exact Mass279.04
IUPAC Name5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid
SMILESCOCCCC(NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO5S/c1-16-4-2-3-5(6(12)13)11-17(14,15)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyAAYQBXHCDQPLLQ-UHFFFAOYSA-N
XLogP0.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Aminopentanedioic acid;trifluoromethanesulfonic acid
CID 174852384
2-(Difluoromethylsulfonylamino)pentanoic acid
CID 43631252
2-(Trifluoromethylsulfonylamino)pentanoic acid
CID 43631272
(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
4-(Trifluoromethylsulfonylamino)pentanoic acid
CID 64096942
2-(Difluoromethylsulfonylamino)-5-methoxypentanoic acid
CID 81078135
2-(Difluoromethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786234
5-Methoxy-5-oxo-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 82787311
5-Methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
CID 83046757

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid (CID 81078399) is 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid is COCCCC(NS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid?
The InChIKey is AAYQBXHCDQPLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO5S/c1-16-4-2-3-5(6(12)13)11-17(14,15)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid?
5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid has a molecular weight of 279.24 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(trifluoromethylsulfonylamino)pentanoic acid is sourced from PubChem (CID 81078399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).