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

C10H18F3NO5S — CID 83068110

IUPAC5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
SMILESCOCCCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO5S/c1-19-6-2-4-8(9(15)16)14-20(17,18)7-3-5-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeyZCGPXPUMAUWTRQ-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.13
Rot. Bonds10

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

5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid (PubChem CID 83068110) has the molecular formula C10H18F3NO5S and a molecular weight of 321.32 g/mol. Its IUPAC name is 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
PubChem CID83068110
Molecular FormulaC10H18F3NO5S
Molecular Weight321.32 g/mol
Exact Mass321.09
IUPAC Name5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
SMILESCOCCCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO5S/c1-19-6-2-4-8(9(15)16)14-20(17,18)7-3-5-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeyZCGPXPUMAUWTRQ-UHFFFAOYSA-N
XLogP1.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid (CID 83068110) is 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid is COCCCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
The InChIKey is ZCGPXPUMAUWTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO5S/c1-19-6-2-4-8(9(15)16)14-20(17,18)7-3-5-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16).
What are the key properties of 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid?
5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid has a molecular weight of 321.32 g/mol, XLogP of 1.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid is sourced from PubChem (CID 83068110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).