3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid

C9H21NO4S — CID 11976636

IUPAC3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)(CCCO)NCCCS(=O)(=O)O
InChIInChI=1S/C9H21NO4S/c1-9(2,5-3-7-11)10-6-4-8-15(12,13)14/h10-11H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyDYBQZCAOMACUBS-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.41
Rot. Bonds8

About 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid

3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid (PubChem CID 11976636) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
PubChem CID11976636
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Name3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)(CCCO)NCCCS(=O)(=O)O
InChIInChI=1S/C9H21NO4S/c1-9(2,5-3-7-11)10-6-4-8-15(12,13)14/h10-11H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyDYBQZCAOMACUBS-UHFFFAOYSA-N
XLogP0.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid (CID 11976636) is 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid is CC(C)(CCCO)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid?
The InChIKey is DYBQZCAOMACUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4S/c1-9(2,5-3-7-11)10-6-4-8-15(12,13)14/h10-11H,3-8H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid?
3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid has a molecular weight of 239.34 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 11976636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).