(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride

C11H25ClN2O4S — CID 25216533

IUPAC(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CCN.Cl
InChIInChI=1S/C11H24N2O4S.ClH/c1-10(14)13-7-4-8-18(15,16)17-9-11(2,3)5-6-12;/h4-9,12H2,1-3H3,(H,13,14);1H
InChIKeySDJXMDCDISHYTF-UHFFFAOYSA-N
MW316.85 g/mol
LogP0.66
Rot. Bonds9

About (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride

(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride (PubChem CID 25216533) has the molecular formula C11H25ClN2O4S and a molecular weight of 316.85 g/mol. Its IUPAC name is (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride.

Molecular Properties

Compound Name(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
PubChem CID25216533
Molecular FormulaC11H25ClN2O4S
Molecular Weight316.85 g/mol
Exact Mass316.12
IUPAC Name(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CCN.Cl
InChIInChI=1S/C11H24N2O4S.ClH/c1-10(14)13-7-4-8-18(15,16)17-9-11(2,3)5-6-12;/h4-9,12H2,1-3H3,(H,13,14);1H
InChIKeySDJXMDCDISHYTF-UHFFFAOYSA-N
XLogP0.66
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride?
The IUPAC name of (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride (CID 25216533) is (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride.
What is the SMILES notation for (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride?
The canonical SMILES for (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride is CC(=O)NCCCS(=O)(=O)OCC(C)(C)CCN.Cl.
What is the InChIKey of (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride?
The InChIKey is SDJXMDCDISHYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O4S.ClH/c1-10(14)13-7-4-8-18(15,16)17-9-11(2,3)5-6-12;/h4-9,12H2,1-3H3,(H,13,14);1H.
What are the key properties of (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride?
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride is sourced from PubChem (CID 25216533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).