(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid

C8H14F3NO2S — CID 106443087

IUPAC(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
SMILESCC(C)(SCCC(F)(F)F)[C@@H](N)C(=O)O
InChIInChI=1S/C8H14F3NO2S/c1-7(2,5(12)6(13)14)15-4-3-8(9,10)11/h5H,3-4,12H2,1-2H3,(H,13,14)/t5-/m0/s1
InChIKeyBZKOTUHDOCOEPW-YFKPBYRVSA-N
MW245.27 g/mol
LogP1.86
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid

(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid (PubChem CID 106443087) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
PubChem CID106443087
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
SMILESCC(C)(SCCC(F)(F)F)[C@@H](N)C(=O)O
InChIInChI=1S/C8H14F3NO2S/c1-7(2,5(12)6(13)14)15-4-3-8(9,10)11/h5H,3-4,12H2,1-2H3,(H,13,14)/t5-/m0/s1
InChIKeyBZKOTUHDOCOEPW-YFKPBYRVSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
CID 106443511
(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 106442436
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
CID 106443145
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 114189264
(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
CID 106443598
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid (CID 106443087) is (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid is CC(C)(SCCC(F)(F)F)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The InChIKey is BZKOTUHDOCOEPW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-7(2,5(12)6(13)14)15-4-3-8(9,10)11/h5H,3-4,12H2,1-2H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid has a molecular weight of 245.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid is sourced from PubChem (CID 106443087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).