3-oxo-3-(2-sulfanylethylamino)propanoic acid

C5H9NO3S — CID 19607279

IUPAC3-oxo-3-(2-sulfanylethylamino)propanoic acid
SMILESO=C(O)CC(=O)NCCS
InChIInChI=1S/C5H9NO3S/c7-4(3-5(8)9)6-1-2-10/h10H,1-3H2,(H,6,7)(H,8,9)
InChIKeyOQXFGOHJVMBEMO-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.49
Rot. Bonds4

About 3-oxo-3-(2-sulfanylethylamino)propanoic acid

3-oxo-3-(2-sulfanylethylamino)propanoic acid (PubChem CID 19607279) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 3-oxo-3-(2-sulfanylethylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(2-sulfanylethylamino)propanoic acid
PubChem CID19607279
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name3-oxo-3-(2-sulfanylethylamino)propanoic acid
SMILESO=C(O)CC(=O)NCCS
InChIInChI=1S/C5H9NO3S/c7-4(3-5(8)9)6-1-2-10/h10H,1-3H2,(H,6,7)(H,8,9)
InChIKeyOQXFGOHJVMBEMO-UHFFFAOYSA-N
XLogP-0.49
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(2-sulfanylethylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(2-sulfanylethylamino)propanoic acid (CID 19607279) is 3-oxo-3-(2-sulfanylethylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(2-sulfanylethylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(2-sulfanylethylamino)propanoic acid is O=C(O)CC(=O)NCCS.
What is the InChIKey of 3-oxo-3-(2-sulfanylethylamino)propanoic acid?
The InChIKey is OQXFGOHJVMBEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c7-4(3-5(8)9)6-1-2-10/h10H,1-3H2,(H,6,7)(H,8,9).
What are the key properties of 3-oxo-3-(2-sulfanylethylamino)propanoic acid?
3-oxo-3-(2-sulfanylethylamino)propanoic acid has a molecular weight of 163.20 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(2-sulfanylethylamino)propanoic acid is sourced from PubChem (CID 19607279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).