2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H14F3NO3S — CID 79258460

IUPAC2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)SCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c1-6(2)17-4-7(14)13(3-8(15)16)5-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeySPPSKRYPFHHODC-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.60
Rot. Bonds6

About 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258460) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258460
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)SCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c1-6(2)17-4-7(14)13(3-8(15)16)5-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeySPPSKRYPFHHODC-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258460) is 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)SCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is SPPSKRYPFHHODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-6(2)17-4-7(14)13(3-8(15)16)5-9(10,11)12/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 273.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).