2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid

C8H15F2NO2S — CID 165465861

IUPAC2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid
SMILESCC(C)SCCNCC(F)(F)C(=O)O
InChIInChI=1S/C8H15F2NO2S/c1-6(2)14-4-3-11-5-8(9,10)7(12)13/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyQEJMTBXKXXDNJD-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.44
Rot. Bonds7

About 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid

2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid (PubChem CID 165465861) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid
PubChem CID165465861
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid
SMILESCC(C)SCCNCC(F)(F)C(=O)O
InChIInChI=1S/C8H15F2NO2S/c1-6(2)14-4-3-11-5-8(9,10)7(12)13/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyQEJMTBXKXXDNJD-UHFFFAOYSA-N
XLogP1.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(Acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoic acid
CID 15284141
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 43237366
2-Methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 81222813
3,3,3-Trifluoro-2-[(2-methylsulfanylethylamino)methyl]propanoic acid
CID 103251016
3,3,3-Trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid
CID 103251071
3,3,3-Trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid
CID 103252023
3,3,3-Trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanoic acid
CID 103264062
2-[(1,4-Dithian-2-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103264376
3,3,3-Trifluoro-2-[(3-methylsulfinylpropylamino)methyl]propanoic acid
CID 103264994
3,3,3-Trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid
CID 103265362
3,3,3-Trifluoro-2-[(2-methylsulfanylpropylamino)methyl]propanoic acid
CID 103265470
3,3,3-Trifluoro-2-[(2-methylsulfinylpropylamino)methyl]propanoic acid
CID 103265734

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid (CID 165465861) is 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid is CC(C)SCCNCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid?
The InChIKey is QEJMTBXKXXDNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-6(2)14-4-3-11-5-8(9,10)7(12)13/h6,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid?
2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-propan-2-ylsulfanylethylamino)propanoic acid is sourced from PubChem (CID 165465861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).