4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid

C8H12F3NO5S — CID 18073147

IUPAC4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO5S/c1-18(16,17)3-2-5(7(14)15)12-6(13)4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyDIZVJRPUORLQGV-UHFFFAOYSA-N
MW291.25 g/mol
LogP-0.06
Rot. Bonds6

About 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid

4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid (PubChem CID 18073147) has the molecular formula C8H12F3NO5S and a molecular weight of 291.25 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid
PubChem CID18073147
Molecular FormulaC8H12F3NO5S
Molecular Weight291.25 g/mol
Exact Mass291.04
IUPAC Name4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO5S/c1-18(16,17)3-2-5(7(14)15)12-6(13)4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyDIZVJRPUORLQGV-UHFFFAOYSA-N
XLogP-0.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Acetyl-L-methionine sulfoxide
CID 7408371
N-propionylmethionine
CID 21117855
N-(1-oxopropyl)-DL-methionine
CID 103692
N-acetylmethionine sulfone
CID 15703351
N-acetylmethionine sulfone(1-)
CID 28163197
N-acetyl-L-methionine sulfoximine
CID 91972244
(2S)-2-amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfonylbutanoic acid;hydrochloride
CID 49796523
N-acetyl-S-(2-carboxyethyl)cysteine sulfoxide
CID 163966
N-acetylmethionine sulfoxide
CID 193368
(2S)-4-(methylsulfanyl)-2-(trifluoroacetamido)butanoic acid
CID 14877186
N-(Trifluoroacetyl)methionine
CID 328218
2-Acetamido-3-methanesulfonylpropanoic acid
CID 23018484

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid (CID 18073147) is 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid?
The InChIKey is DIZVJRPUORLQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO5S/c1-18(16,17)3-2-5(7(14)15)12-6(13)4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid?
4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid has a molecular weight of 291.25 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid is sourced from PubChem (CID 18073147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).