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

C10H23ClN2O4S — CID 25216531

IUPAC(3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CN.Cl
InChIInChI=1S/C10H22N2O4S.ClH/c1-9(13)12-5-4-6-17(14,15)16-8-10(2,3)7-11;/h4-8,11H2,1-3H3,(H,12,13);1H
InChIKeyAVPLMWVEFLICBS-UHFFFAOYSA-N
MW302.82 g/mol
LogP0.27
Rot. Bonds8

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

(3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride (PubChem CID 25216531) has the molecular formula C10H23ClN2O4S and a molecular weight of 302.82 g/mol. Its IUPAC name is (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride.

Molecular Properties

Compound Name(3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride
PubChem CID25216531
Molecular FormulaC10H23ClN2O4S
Molecular Weight302.82 g/mol
Exact Mass302.11
IUPAC Name(3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CN.Cl
InChIInChI=1S/C10H22N2O4S.ClH/c1-9(13)12-5-4-6-17(14,15)16-8-10(2,3)7-11;/h4-8,11H2,1-3H3,(H,12,13);1H
InChIKeyAVPLMWVEFLICBS-UHFFFAOYSA-N
XLogP0.27
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.82
LogP ≤ 50.27
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 (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride?
The IUPAC name of (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride (CID 25216531) is (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride.
What is the SMILES notation for (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride?
The canonical SMILES for (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride is CC(=O)NCCCS(=O)(=O)OCC(C)(C)CN.Cl.
What is the InChIKey of (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride?
The InChIKey is AVPLMWVEFLICBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O4S.ClH/c1-9(13)12-5-4-6-17(14,15)16-8-10(2,3)7-11;/h4-8,11H2,1-3H3,(H,12,13);1H.
What are the key properties of (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride?
(3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride has a molecular weight of 302.82 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate;hydrochloride is sourced from PubChem (CID 25216531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).