3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate

C10H20NO6S- — CID 86655556

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate
SMILESCC(C)(C)OC(=O)NCCOCCCS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO6S/c1-10(2,3)17-9(12)11-5-7-16-6-4-8-18(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15)/p-1
InChIKeyZAOXOZAFVMOYAD-UHFFFAOYSA-M
MW282.34 g/mol
LogP0.46
Rot. Bonds7

About 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate

3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate (PubChem CID 86655556) has the molecular formula C10H20NO6S- and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate
PubChem CID86655556
Molecular FormulaC10H20NO6S-
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate
SMILESCC(C)(C)OC(=O)NCCOCCCS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO6S/c1-10(2,3)17-9(12)11-5-7-16-6-4-8-18(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15)/p-1
InChIKeyZAOXOZAFVMOYAD-UHFFFAOYSA-M
XLogP0.46
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate (CID 86655556) is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate is CC(C)(C)OC(=O)NCCOCCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate?
The InChIKey is ZAOXOZAFVMOYAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21NO6S/c1-10(2,3)17-9(12)11-5-7-16-6-4-8-18(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15)/p-1.
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate?
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate has a molecular weight of 282.34 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propane-1-sulfonate is sourced from PubChem (CID 86655556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).