[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate

C15H30N2O6S — CID 86629058

IUPAC[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O6S/c1-12(18)16-8-7-9-24(20,21)22-11-15(5,6)10-17-13(19)23-14(2,3)4/h7-11H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyXCPSIHDGZAPUKT-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.41
Rot. Bonds9

About [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate

[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate (PubChem CID 86629058) has the molecular formula C15H30N2O6S and a molecular weight of 366.48 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate
PubChem CID86629058
Molecular FormulaC15H30N2O6S
Molecular Weight366.48 g/mol
Exact Mass366.18
IUPAC Name[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O6S/c1-12(18)16-8-7-9-24(20,21)22-11-15(5,6)10-17-13(19)23-14(2,3)4/h7-11H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyXCPSIHDGZAPUKT-UHFFFAOYSA-N
XLogP1.41
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
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 [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate?
The IUPAC name of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate (CID 86629058) is [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate?
The canonical SMILES for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate?
The InChIKey is XCPSIHDGZAPUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O6S/c1-12(18)16-8-7-9-24(20,21)22-11-15(5,6)10-17-13(19)23-14(2,3)4/h7-11H2,1-6H3,(H,16,18)(H,17,19).
What are the key properties of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate?
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate has a molecular weight of 366.48 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 86629058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).