(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid

C9H14F3NO3S — CID 104906487

IUPAC(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3S/c1-17-5-3-6(8(15)16)13-7(14)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-/m1/s1
InChIKeyRWSLHSLCZVDZBR-ZCFIWIBFSA-N
MW273.28 g/mol
LogP1.65
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid (PubChem CID 104906487) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
PubChem CID104906487
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3S/c1-17-5-3-6(8(15)16)13-7(14)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-/m1/s1
InChIKeyRWSLHSLCZVDZBR-ZCFIWIBFSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
CID 170846631
CID 170846631
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
CID 87668434

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid (CID 104906487) is (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid is CSCC[C@@H](NC(=O)CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid?
The InChIKey is RWSLHSLCZVDZBR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-17-5-3-6(8(15)16)13-7(14)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid is sourced from PubChem (CID 104906487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).