(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid

C11H21F3N2O6S — CID 25216529

IUPAC(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N2O4S.C2HF3O2/c1-8(12)11-5-4-6-16(13,14)15-7-9(2,3)10;3-2(4,5)1(6)7/h4-7,10H2,1-3H3,(H,11,12);(H,6,7)
InChIKeyJDBGYUHJLPNOEG-UHFFFAOYSA-N
MW366.36 g/mol
LogP0.23
Rot. Bonds7

About (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid

(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid (PubChem CID 25216529) has the molecular formula C11H21F3N2O6S and a molecular weight of 366.36 g/mol. Its IUPAC name is (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid
PubChem CID25216529
Molecular FormulaC11H21F3N2O6S
Molecular Weight366.36 g/mol
Exact Mass366.11
IUPAC Name(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N2O4S.C2HF3O2/c1-8(12)11-5-4-6-16(13,14)15-7-9(2,3)10;3-2(4,5)1(6)7/h4-7,10H2,1-3H3,(H,11,12);(H,6,7)
InChIKeyJDBGYUHJLPNOEG-UHFFFAOYSA-N
XLogP0.23
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid (CID 25216529) is (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid is CC(=O)NCCCS(=O)(=O)OCC(C)(C)N.O=C(O)C(F)(F)F.
What is the InChIKey of (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is JDBGYUHJLPNOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S.C2HF3O2/c1-8(12)11-5-4-6-16(13,14)15-7-9(2,3)10;3-2(4,5)1(6)7/h4-7,10H2,1-3H3,(H,11,12);(H,6,7).
What are the key properties of (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid?
(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 366.36 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25216529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).