2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid

C11H24N2O4S — CID 3097431

IUPAC2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid
SMILESCCN(CC)CCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C11H24N2O4S/c1-5-13(6-2)8-7-10(14)12-11(3,4)9-18(15,16)17/h5-9H2,1-4H3,(H,12,14)(H,15,16,17)
InChIKeyQXOAHKBGCVTUMN-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.50
Rot. Bonds8

About 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid

2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid (PubChem CID 3097431) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid
PubChem CID3097431
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Name2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid
SMILESCCN(CC)CCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C11H24N2O4S/c1-5-13(6-2)8-7-10(14)12-11(3,4)9-18(15,16)17/h5-9H2,1-4H3,(H,12,14)(H,15,16,17)
InChIKeyQXOAHKBGCVTUMN-UHFFFAOYSA-N
XLogP0.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid (CID 3097431) is 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid is CCN(CC)CCC(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid?
The InChIKey is QXOAHKBGCVTUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O4S/c1-5-13(6-2)8-7-10(14)12-11(3,4)9-18(15,16)17/h5-9H2,1-4H3,(H,12,14)(H,15,16,17).
What are the key properties of 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid?
2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid has a molecular weight of 280.39 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 3097431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).