(2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid

C9H16F3NO4S — CID 83067728

IUPAC(2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-6(2)7(8(14)15)13-18(16,17)5-3-4-9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyIZZZUNZJVPAHKJ-ZETCQYMHSA-N
MW291.29 g/mol
LogP1.36
Rot. Bonds7

About (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid

(2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid (PubChem CID 83067728) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
PubChem CID83067728
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name(2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-6(2)7(8(14)15)13-18(16,17)5-3-4-9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyIZZZUNZJVPAHKJ-ZETCQYMHSA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-Amino-3-carboxypropyl)sulfonylmethyl]butanoic acid
CID 44281364
(2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid
CID 174247207
4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid
CID 174247208
(2R)-2-cyclopropanesulfonamido-3-methylbutanoic acid hydrochloride
CID 119031452
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068615
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid
CID 87148153
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289497
2-Amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289633
(2S)-3-amino-2-(butylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 88181424
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonamide
CID 88453816

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid (CID 83067728) is (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid is CC(C)[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The InChIKey is IZZZUNZJVPAHKJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-6(2)7(8(14)15)13-18(16,17)5-3-4-9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
(2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid is sourced from PubChem (CID 83067728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).