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

C6H8F3NO3S — CID 88796407

IUPAC3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCSN(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c1-14-10(3-2-4(11)12)5(13)6(7,8)9/h2-3H2,1H3,(H,11,12)
InChIKeyFXWDGUYNFFQQJM-UHFFFAOYSA-N
MW231.19 g/mol
LogP1.13
Rot. Bonds4

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

3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 88796407) has the molecular formula C6H8F3NO3S and a molecular weight of 231.19 g/mol. Its IUPAC name is 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID88796407
Molecular FormulaC6H8F3NO3S
Molecular Weight231.19 g/mol
Exact Mass231.02
IUPAC Name3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCSN(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c1-14-10(3-2-4(11)12)5(13)6(7,8)9/h2-3H2,1H3,(H,11,12)
InChIKeyFXWDGUYNFFQQJM-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 88796407) is 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is CSN(CCC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is FXWDGUYNFFQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3S/c1-14-10(3-2-4(11)12)5(13)6(7,8)9/h2-3H2,1H3,(H,11,12).
What are the key properties of 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 231.19 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 88796407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).