2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid

C8H12F3NO3S — CID 81222813

IUPAC2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
SMILESCC(C)(SCC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3S/c1-7(2,6(14)15)16-3-5(13)12-4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKECVRFAVMTUIIF-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.26
Rot. Bonds5

About 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid

2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid (PubChem CID 81222813) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
PubChem CID81222813
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
SMILESCC(C)(SCC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3S/c1-7(2,6(14)15)16-3-5(13)12-4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKECVRFAVMTUIIF-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid
CID 46905363
3-[[2-(Acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
CID 15284141
3-{[2-(2,2,2-Trifluoroacetamido)ethyl]sulfanyl}propanoic acid
CID 88799740
3-((2-(2,2,2-Trifluoroacetamido)ethyl)disulfanyl)propanoic acid
CID 145714643
3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid
CID 54057648
(2R)-2-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 129364476
Methyl 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate
CID 9503888
2-({[(2-Methylpropyl)carbamoyl]methyl}sulfanyl)acetic acid
CID 16795839
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid
CID 43091411
3-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 43237233
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 43237366
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
CID 54962111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid (CID 81222813) is 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid is CC(C)(SCC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is KECVRFAVMTUIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-7(2,6(14)15)16-3-5(13)12-4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 81222813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).