potassium 3-acetamido-2-hydroxypropane-1-sulfonate

C5H10KNO5S — CID 20769677

IUPACpotassium 3-acetamido-2-hydroxypropane-1-sulfonate
SMILESCC(=O)NCC(O)CS(=O)(=O)[O-].[K+]
InChIInChI=1S/C5H11NO5S.K/c1-4(7)6-2-5(8)3-12(9,10)11;/h5,8H,2-3H2,1H3,(H,6,7)(H,9,10,11);/q;+1/p-1
InChIKeyBEELTUXJCPMIHR-UHFFFAOYSA-M
MW235.30 g/mol
LogP-4.97
Rot. Bonds4

About potassium 3-acetamido-2-hydroxypropane-1-sulfonate

potassium 3-acetamido-2-hydroxypropane-1-sulfonate (PubChem CID 20769677) has the molecular formula C5H10KNO5S and a molecular weight of 235.30 g/mol. Its IUPAC name is potassium 3-acetamido-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-acetamido-2-hydroxypropane-1-sulfonate
PubChem CID20769677
Molecular FormulaC5H10KNO5S
Molecular Weight235.30 g/mol
Exact Mass234.99
IUPAC Namepotassium 3-acetamido-2-hydroxypropane-1-sulfonate
SMILESCC(=O)NCC(O)CS(=O)(=O)[O-].[K+]
InChIInChI=1S/C5H11NO5S.K/c1-4(7)6-2-5(8)3-12(9,10)11;/h5,8H,2-3H2,1H3,(H,6,7)(H,9,10,11);/q;+1/p-1
InChIKeyBEELTUXJCPMIHR-UHFFFAOYSA-M
XLogP-4.97
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-4.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 3-acetamido-2-hydroxypropane-1-sulfonate 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 potassium 3-acetamido-2-hydroxypropane-1-sulfonate?
The IUPAC name of potassium 3-acetamido-2-hydroxypropane-1-sulfonate (CID 20769677) is potassium 3-acetamido-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for potassium 3-acetamido-2-hydroxypropane-1-sulfonate?
The canonical SMILES for potassium 3-acetamido-2-hydroxypropane-1-sulfonate is CC(=O)NCC(O)CS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-acetamido-2-hydroxypropane-1-sulfonate?
The InChIKey is BEELTUXJCPMIHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO5S.K/c1-4(7)6-2-5(8)3-12(9,10)11;/h5,8H,2-3H2,1H3,(H,6,7)(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 3-acetamido-2-hydroxypropane-1-sulfonate?
potassium 3-acetamido-2-hydroxypropane-1-sulfonate has a molecular weight of 235.30 g/mol, XLogP of -4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-acetamido-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 20769677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).