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

C13H28N2O3S — CID 107094834

IUPACtert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCSCCCO
InChIInChI=1S/C13H28N2O3S/c1-13(2,3)18-12(17)15-7-4-6-14-8-11-19-10-5-9-16/h14,16H,4-11H2,1-3H3,(H,15,17)
InChIKeyRPAYQPRINAPUCH-UHFFFAOYSA-N
MW292.45 g/mol
LogP1.61
Rot. Bonds10

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

tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate (PubChem CID 107094834) has the molecular formula C13H28N2O3S and a molecular weight of 292.45 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate
PubChem CID107094834
Molecular FormulaC13H28N2O3S
Molecular Weight292.45 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCSCCCO
InChIInChI=1S/C13H28N2O3S/c1-13(2,3)18-12(17)15-7-4-6-14-8-11-19-10-5-9-16/h14,16H,4-11H2,1-3H3,(H,15,17)
InChIKeyRPAYQPRINAPUCH-UHFFFAOYSA-N
XLogP1.61
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
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-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate
CID 106309457
tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate
CID 115747869
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
tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate
CID 88744630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate (CID 107094834) is tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCCSCCCO.
What is the InChIKey of tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate?
The InChIKey is RPAYQPRINAPUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3S/c1-13(2,3)18-12(17)15-7-4-6-14-8-11-19-10-5-9-16/h14,16H,4-11H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate?
tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate has a molecular weight of 292.45 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate is sourced from PubChem (CID 107094834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).