tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate

C15H32N2O2S — CID 107442261

IUPACtert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
SMILESCSCCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H32N2O2S/c1-12(2)13(10-16-8-7-9-20-6)11-17-14(18)19-15(3,4)5/h12-13,16H,7-11H2,1-6H3,(H,17,18)
InChIKeyJRYSZUXTELEENR-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.13
Rot. Bonds9

About tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate (PubChem CID 107442261) has the molecular formula C15H32N2O2S and a molecular weight of 304.50 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
PubChem CID107442261
Molecular FormulaC15H32N2O2S
Molecular Weight304.50 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
SMILESCSCCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H32N2O2S/c1-12(2)13(10-16-8-7-9-20-6)11-17-14(18)19-15(3,4)5/h12-13,16H,7-11H2,1-6H3,(H,17,18)
InChIKeyJRYSZUXTELEENR-UHFFFAOYSA-N
XLogP3.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.13
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-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
CID 107441983
tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442740
tert-butyl N-[3-methyl-2-[[3-(2-methylpropoxy)propylamino]methyl]butyl]carbamate
CID 107441225
tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
CID 107441056
tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate
CID 107442111
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate
CID 107250110
ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442125
tert-butyl N-[3-methyl-2-[(1-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442788
tert-butyl N-[2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-3-methylbutyl]carbamate
CID 107442562
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate (CID 107442261) is tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate is CSCCCNCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate?
The InChIKey is JRYSZUXTELEENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2S/c1-12(2)13(10-16-8-7-9-20-6)11-17-14(18)19-15(3,4)5/h12-13,16H,7-11H2,1-6H3,(H,17,18).
What are the key properties of tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate has a molecular weight of 304.50 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate is sourced from PubChem (CID 107442261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).