3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C6H8F3NO3S — CID 21322465

IUPAC3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCSCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3S/c1-14-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)
InChIKeyYYPHBCAKTUFCRU-UHFFFAOYSA-N
MW231.19 g/mol
LogP0.48
Rot. Bonds4

About 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 21322465) has the molecular formula C6H8F3NO3S and a molecular weight of 231.19 g/mol. Its IUPAC name is 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID21322465
Molecular FormulaC6H8F3NO3S
Molecular Weight231.19 g/mol
Exact Mass231.02
IUPAC Name3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCSCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3S/c1-14-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)
InChIKeyYYPHBCAKTUFCRU-UHFFFAOYSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 21322465) is 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is CSCC(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is YYPHBCAKTUFCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3S/c1-14-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 231.19 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 21322465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).