4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid

C10H17F3N2O5S — CID 115521231

IUPAC4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O5S/c1-21(19,20)6-3-7(8(16)17)15-9(18)14-5-2-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyOSFPUCZTUWEPJC-UHFFFAOYSA-N
MW334.32 g/mol
LogP0.52
Rot. Bonds8

About 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid

4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid (PubChem CID 115521231) has the molecular formula C10H17F3N2O5S and a molecular weight of 334.32 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
PubChem CID115521231
Molecular FormulaC10H17F3N2O5S
Molecular Weight334.32 g/mol
Exact Mass334.08
IUPAC Name4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O5S/c1-21(19,20)6-3-7(8(16)17)15-9(18)14-5-2-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyOSFPUCZTUWEPJC-UHFFFAOYSA-N
XLogP0.52
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
CID 106340544
(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
CID 115521247
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid (CID 115521231) is 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)NCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid?
The InChIKey is OSFPUCZTUWEPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O5S/c1-21(19,20)6-3-7(8(16)17)15-9(18)14-5-2-4-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid?
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid has a molecular weight of 334.32 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 115521231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).