tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate

C20H41NO5S2 — CID 159167986

IUPACtert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCSSC(C)(C)CCCCOCCOCCOCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H41NO5S2/c1-19(2,3)26-18(22)21(6)11-13-24-15-17-25-16-14-23-12-9-8-10-20(4,5)28-27-7/h8-17H2,1-7H3
InChIKeyJQYPCQPCPZUDSL-UHFFFAOYSA-N
MW439.68 g/mol
LogP4.86
Rot. Bonds16

About tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 159167986) has the molecular formula C20H41NO5S2 and a molecular weight of 439.68 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID159167986
Molecular FormulaC20H41NO5S2
Molecular Weight439.68 g/mol
Exact Mass439.24
IUPAC Nametert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCSSC(C)(C)CCCCOCCOCCOCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H41NO5S2/c1-19(2,3)26-18(22)21(6)11-13-24-15-17-25-16-14-23-12-9-8-10-20(4,5)28-27-7/h8-17H2,1-7H3
InChIKeyJQYPCQPCPZUDSL-UHFFFAOYSA-N
XLogP4.86
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.68
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate
CID 159927733
tert-butyl N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 178173815
3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid
CID 170906120
2-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 139578947
tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate
CID 158067322
dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium
CID 172812109
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-[3-(2-isocyanoethoxy)propyl]-N-methylcarbamate
CID 165383523
tert-butyl N-(2-methoxyethyl)-N-methylcarbamate;sulfur dioxide
CID 158416734
methyl 3-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162097904
tert-butyl N-[2-[(2S)-2-aminopropoxy]ethyl]-N-methylcarbamate
CID 166938037
tert-butyl N-[2-(2-hydroxyethoxy)ethyl]-N-methylcarbamate;2-[2-(methylamino)ethoxy]ethanol
CID 158283249

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate (CID 159167986) is tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate is CSSC(C)(C)CCCCOCCOCCOCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is JQYPCQPCPZUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO5S2/c1-19(2,3)26-18(22)21(6)11-13-24-15-17-25-16-14-23-12-9-8-10-20(4,5)28-27-7/h8-17H2,1-7H3.
What are the key properties of tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 439.68 g/mol, XLogP of 4.86, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 159167986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).