2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H16F3NO3S — CID 79258049

IUPAC2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)SCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)18-5-7(15)14(4-8(16)17)6-10(11,12)13/h4-6H2,1-3H3,(H,16,17)
InChIKeyWCVDNXFRQLICSE-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.99
Rot. Bonds5

About 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258049) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258049
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)SCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)18-5-7(15)14(4-8(16)17)6-10(11,12)13/h4-6H2,1-3H3,(H,16,17)
InChIKeyWCVDNXFRQLICSE-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258049) is 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)(C)SCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WCVDNXFRQLICSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-9(2,3)18-5-7(15)14(4-8(16)17)6-10(11,12)13/h4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 287.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).