tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate

C11H24N2O3S — CID 115747869

IUPACtert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate
SMILESCS(=O)CCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H24N2O3S/c1-11(2,3)16-10(14)13-7-5-6-12-8-9-17(4)15/h12H,5-9H2,1-4H3,(H,13,14)
InChIKeyAQNWPIXBQYJFIL-UHFFFAOYSA-N
MW264.39 g/mol
LogP0.87
Rot. Bonds7

About tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate

tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate (PubChem CID 115747869) has the molecular formula C11H24N2O3S and a molecular weight of 264.39 g/mol. Its IUPAC name is tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate
PubChem CID115747869
Molecular FormulaC11H24N2O3S
Molecular Weight264.39 g/mol
Exact Mass264.15
IUPAC Nametert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate
SMILESCS(=O)CCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H24N2O3S/c1-11(2,3)16-10(14)13-7-5-6-12-8-9-17(4)15/h12H,5-9H2,1-4H3,(H,13,14)
InChIKeyAQNWPIXBQYJFIL-UHFFFAOYSA-N
XLogP0.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 50.87
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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Related Compounds

tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779
CID 58849446
CID 58849446
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
CID 134183090
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate (CID 115747869) is tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate is CS(=O)CCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate?
The InChIKey is AQNWPIXBQYJFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O3S/c1-11(2,3)16-10(14)13-7-5-6-12-8-9-17(4)15/h12H,5-9H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate?
tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate has a molecular weight of 264.39 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate is sourced from PubChem (CID 115747869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).