(2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid

C8H12F3NO4S — CID 91471454

IUPAC(2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4S/c1-4(13)12-5(7(15)16)2-17-3-6(14)8(9,10)11/h5-6,14H,2-3H2,1H3,(H,12,13)(H,15,16)/t5-,6?/m0/s1
InChIKeyMAWPJJPCFTVUHS-ZBHICJROSA-N
MW275.25 g/mol
LogP0.23
Rot. Bonds6

About (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid (PubChem CID 91471454) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid
PubChem CID91471454
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name(2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4S/c1-4(13)12-5(7(15)16)2-17-3-6(14)8(9,10)11/h5-6,14H,2-3H2,1H3,(H,12,13)(H,15,16)/t5-,6?/m0/s1
InChIKeyMAWPJJPCFTVUHS-ZBHICJROSA-N
XLogP0.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid (CID 91471454) is (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSCC(O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid?
The InChIKey is MAWPJJPCFTVUHS-ZBHICJROSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-4(13)12-5(7(15)16)2-17-3-6(14)8(9,10)11/h5-6,14H,2-3H2,1H3,(H,12,13)(H,15,16)/t5-,6?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid is sourced from PubChem (CID 91471454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).