tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate

C14H30N2O2S — CID 107095523

IUPACtert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
SMILESCSCCCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H30N2O2S/c1-14(2,3)18-13(17)16-11-8-10-15-9-6-5-7-12-19-4/h15H,5-12H2,1-4H3,(H,16,17)
InChIKeyKQFQSKFBWFBIBS-UHFFFAOYSA-N
MW290.47 g/mol
LogP3.02
Rot. Bonds10

About tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate

tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate (PubChem CID 107095523) has the molecular formula C14H30N2O2S and a molecular weight of 290.47 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
PubChem CID107095523
Molecular FormulaC14H30N2O2S
Molecular Weight290.47 g/mol
Exact Mass290.20
IUPAC Nametert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
SMILESCSCCCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H30N2O2S/c1-14(2,3)18-13(17)16-11-8-10-15-9-6-5-7-12-19-4/h15H,5-12H2,1-4H3,(H,16,17)
InChIKeyKQFQSKFBWFBIBS-UHFFFAOYSA-N
XLogP3.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
methyl N-(4-methylsulfanylbutyl)carbamate
CID 115637048
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
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
CID 58849446
CID 58849446
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-(4-methylsulfanylbutylamino)carbamate
CID 107237275
tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate
CID 88744630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate (CID 107095523) is tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate is CSCCCCCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate?
The InChIKey is KQFQSKFBWFBIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S/c1-14(2,3)18-13(17)16-11-8-10-15-9-6-5-7-12-19-4/h15H,5-12H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate?
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate has a molecular weight of 290.47 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate is sourced from PubChem (CID 107095523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).