3-acetamido-3-sulfanylpropanoic acid

C5H9NO3S — CID 10176269

IUPAC3-acetamido-3-sulfanylpropanoic acid
SMILESCC(=O)NC(S)CC(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(7)6-4(10)2-5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyPDQTXEXMYNTPPO-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.15
Rot. Bonds3

About 3-acetamido-3-sulfanylpropanoic acid

3-acetamido-3-sulfanylpropanoic acid (PubChem CID 10176269) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 3-acetamido-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-acetamido-3-sulfanylpropanoic acid
PubChem CID10176269
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name3-acetamido-3-sulfanylpropanoic acid
SMILESCC(=O)NC(S)CC(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(7)6-4(10)2-5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyPDQTXEXMYNTPPO-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-sulfanylpropanoic acid?
The IUPAC name of 3-acetamido-3-sulfanylpropanoic acid (CID 10176269) is 3-acetamido-3-sulfanylpropanoic acid.
What is the SMILES notation for 3-acetamido-3-sulfanylpropanoic acid?
The canonical SMILES for 3-acetamido-3-sulfanylpropanoic acid is CC(=O)NC(S)CC(=O)O.
What is the InChIKey of 3-acetamido-3-sulfanylpropanoic acid?
The InChIKey is PDQTXEXMYNTPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3(7)6-4(10)2-5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 3-acetamido-3-sulfanylpropanoic acid?
3-acetamido-3-sulfanylpropanoic acid has a molecular weight of 163.20 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-sulfanylpropanoic acid is sourced from PubChem (CID 10176269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).