2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate

C27H54N2O4 — CID 19884226

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H54N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25(30)32-23-24(2)29-26(31)33-27(3,4)5/h24H,6-23H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyFHHURRRGQUGIRU-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.89
Rot. Bonds20

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate

2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate (PubChem CID 19884226) has the molecular formula C27H54N2O4 and a molecular weight of 470.74 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate
PubChem CID19884226
Molecular FormulaC27H54N2O4
Molecular Weight470.74 g/mol
Exact Mass470.41
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H54N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25(30)32-23-24(2)29-26(31)33-27(3,4)5/h24H,6-23H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyFHHURRRGQUGIRU-UHFFFAOYSA-N
XLogP7.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate (CID 19884226) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate?
The InChIKey is FHHURRRGQUGIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-25(30)32-23-24(2)29-26(31)33-27(3,4)5/h24H,6-23H2,1-5H3,(H,28,30)(H,29,31).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate has a molecular weight of 470.74 g/mol, XLogP of 7.89, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-octadecylcarbamate is sourced from PubChem (CID 19884226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).