3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid

C9H21NO4S — CID 87801942

IUPAC3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid
SMILESCC(CCO)CCNCCCS(=O)(=O)O
InChIInChI=1S/C9H21NO4S/c1-9(4-7-11)3-6-10-5-2-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)
InChIKeySCTAWAYHGOUNIT-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.26
Rot. Bonds9

About 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid

3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid (PubChem CID 87801942) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid
PubChem CID87801942
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Name3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid
SMILESCC(CCO)CCNCCCS(=O)(=O)O
InChIInChI=1S/C9H21NO4S/c1-9(4-7-11)3-6-10-5-2-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)
InChIKeySCTAWAYHGOUNIT-UHFFFAOYSA-N
XLogP0.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic 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 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid (CID 87801942) is 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid is CC(CCO)CCNCCCS(=O)(=O)O.
What is the InChIKey of 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid?
The InChIKey is SCTAWAYHGOUNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4S/c1-9(4-7-11)3-6-10-5-2-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14).
What are the key properties of 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid?
3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid has a molecular weight of 239.34 g/mol, XLogP of 0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 87801942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).