(2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H10F3NO3S — CID 14877186

IUPAC(2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3S/c1-15-3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)/t4-/m0/s1
InChIKeyJRGQIDFOMSJLPW-BYPYZUCNSA-N
MW245.22 g/mol
LogP0.87
Rot. Bonds5

About (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

(2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 14877186) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID14877186
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name(2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3S/c1-15-3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)/t4-/m0/s1
InChIKeyJRGQIDFOMSJLPW-BYPYZUCNSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 14877186) is (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CSCC[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is JRGQIDFOMSJLPW-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H10F3NO3S/c1-15-3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 245.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 14877186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).