(2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid

C8H8Cl2F3NO3S — CID 54496885

IUPAC(2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(Cl)=C(Cl)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8Cl2F3NO3S/c1-3(15)14-4(7(16)17)2-18-6(10)5(9)8(11,12)13/h4H,2H2,1H3,(H,14,15)(H,16,17)/t4-/m0/s1
InChIKeyXZSXQMCNNBXTII-BYPYZUCNSA-N
MW326.12 g/mol
LogP2.52
Rot. Bonds5

About (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid (PubChem CID 54496885) has the molecular formula C8H8Cl2F3NO3S and a molecular weight of 326.12 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid
PubChem CID54496885
Molecular FormulaC8H8Cl2F3NO3S
Molecular Weight326.12 g/mol
Exact Mass324.96
IUPAC Name(2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(Cl)=C(Cl)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8Cl2F3NO3S/c1-3(15)14-4(7(16)17)2-18-6(10)5(9)8(11,12)13/h4H,2H2,1H3,(H,14,15)(H,16,17)/t4-/m0/s1
InChIKeyXZSXQMCNNBXTII-BYPYZUCNSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid (CID 54496885) is (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(Cl)=C(Cl)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid?
The InChIKey is XZSXQMCNNBXTII-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8Cl2F3NO3S/c1-3(15)14-4(7(16)17)2-18-6(10)5(9)8(11,12)13/h4H,2H2,1H3,(H,14,15)(H,16,17)/t4-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid has a molecular weight of 326.12 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)sulfanylpropanoic acid is sourced from PubChem (CID 54496885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).