2-acetamido-3-sulfanylpropanoic acid

C5H9NO3S — CID 581

IUPAC2-acetamido-3-sulfanylpropanoic acid
SMILESCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyPWKSKIMOESPYIA-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.49
Rot. Bonds3

About 2-acetamido-3-sulfanylpropanoic acid

2-acetamido-3-sulfanylpropanoic acid (PubChem CID 581) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-acetamido-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-sulfanylpropanoic acid
PubChem CID581
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name2-acetamido-3-sulfanylpropanoic acid
SMILESCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyPWKSKIMOESPYIA-UHFFFAOYSA-N
XLogP-0.49
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-acetamido-3-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 2-acetamido-3-sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-sulfanylpropanoic acid (CID 581) is 2-acetamido-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-sulfanylpropanoic acid is CC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-acetamido-3-sulfanylpropanoic acid?
The InChIKey is PWKSKIMOESPYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-acetamido-3-sulfanylpropanoic acid?
2-acetamido-3-sulfanylpropanoic acid has a molecular weight of 163.20 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-sulfanylpropanoic acid is sourced from PubChem (CID 581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).