4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid

C9H15F3N2O5S2 — CID 103996293

IUPAC4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O5S2/c1-21(18,19)5-2-6(7(15)16)14-8(17)13-3-4-20-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyKSVFYCLCLPFYCV-UHFFFAOYSA-N
MW352.36 g/mol
LogP0.43
Rot. Bonds8

About 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid

4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid (PubChem CID 103996293) has the molecular formula C9H15F3N2O5S2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
PubChem CID103996293
Molecular FormulaC9H15F3N2O5S2
Molecular Weight352.36 g/mol
Exact Mass352.04
IUPAC Name4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O5S2/c1-21(18,19)5-2-6(7(15)16)14-8(17)13-3-4-20-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyKSVFYCLCLPFYCV-UHFFFAOYSA-N
XLogP0.43
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
CID 106340544
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
CID 116616739
(2S)-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340510
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid (CID 103996293) is 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid is CS(=O)(=O)CCC(NC(=O)NCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is KSVFYCLCLPFYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O5S2/c1-21(18,19)5-2-6(7(15)16)14-8(17)13-3-4-20-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 352.36 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103996293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).