tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate

C11H22N2O5S — CID 75405177

IUPACtert-butyl N-(2-propylsulfonylpropanoylamino)carbamate
SMILESCCCS(=O)(=O)C(C)C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O5S/c1-6-7-19(16,17)8(2)9(14)12-13-10(15)18-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14)(H,13,15)
InChIKeyFWJICRVDZJOSJK-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.76
Rot. Bonds4

About tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate

tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate (PubChem CID 75405177) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-propylsulfonylpropanoylamino)carbamate
PubChem CID75405177
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Nametert-butyl N-(2-propylsulfonylpropanoylamino)carbamate
SMILESCCCS(=O)(=O)C(C)C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O5S/c1-6-7-19(16,17)8(2)9(14)12-13-10(15)18-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14)(H,13,15)
InChIKeyFWJICRVDZJOSJK-UHFFFAOYSA-N
XLogP0.76
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate?
The IUPAC name of tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate (CID 75405177) is tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate.
What is the SMILES notation for tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate?
The canonical SMILES for tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate is CCCS(=O)(=O)C(C)C(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate?
The InChIKey is FWJICRVDZJOSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-6-7-19(16,17)8(2)9(14)12-13-10(15)18-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate?
tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate has a molecular weight of 294.37 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-propylsulfonylpropanoylamino)carbamate is sourced from PubChem (CID 75405177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).