tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate

C20H40N2O5S — CID 178135504

IUPACtert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)CC(C)(S)CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H40N2O5S/c1-18(2,3)15-20(7,28)14-16(23)21-8-10-25-12-13-26-11-9-22-17(24)27-19(4,5)6/h28H,8-15H2,1-7H3,(H,21,23)(H,22,24)
InChIKeyXEUFNLVZGIVNBE-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.18
Rot. Bonds12

About tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 178135504) has the molecular formula C20H40N2O5S and a molecular weight of 420.62 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID178135504
Molecular FormulaC20H40N2O5S
Molecular Weight420.62 g/mol
Exact Mass420.27
IUPAC Nametert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)CC(C)(S)CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H40N2O5S/c1-18(2,3)15-20(7,28)14-16(23)21-8-10-25-12-13-26-11-9-22-17(24)27-19(4,5)6/h28H,8-15H2,1-7H3,(H,21,23)(H,22,24)
InChIKeyXEUFNLVZGIVNBE-UHFFFAOYSA-N
XLogP3.18
TPSA85.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 11046862
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
tert-butyl N-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 87598465
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
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tert-butyl N-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 166726831
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166851289
2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 138694078
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate (CID 178135504) is tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)CC(C)(S)CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is XEUFNLVZGIVNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O5S/c1-18(2,3)15-20(7,28)14-16(23)21-8-10-25-12-13-26-11-9-22-17(24)27-19(4,5)6/h28H,8-15H2,1-7H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 420.62 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[(3,5,5-trimethyl-3-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 178135504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).