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

C8H12F3NO6S — CID 61169812

IUPAC4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO6S/c1-19(16,17)3-2-5(6(13)14)12-7(15)18-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyPPFCNEGGOPWVJL-UHFFFAOYSA-N
MW307.25 g/mol
LogP0.16
Rot. Bonds6

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

4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (PubChem CID 61169812) has the molecular formula C8H12F3NO6S and a molecular weight of 307.25 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
PubChem CID61169812
Molecular FormulaC8H12F3NO6S
Molecular Weight307.25 g/mol
Exact Mass307.03
IUPAC Name4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO6S/c1-19(16,17)3-2-5(6(13)14)12-7(15)18-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyPPFCNEGGOPWVJL-UHFFFAOYSA-N
XLogP0.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61243888
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 59111391
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
CID 107471749
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
CID 165439209
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (CID 61169812) is 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)OCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The InChIKey is PPFCNEGGOPWVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO6S/c1-19(16,17)3-2-5(6(13)14)12-7(15)18-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid has a molecular weight of 307.25 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 61169812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).