2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide

C13H22N2O4S2 — CID 170184384

IUPAC2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide
SMILESCC#CCNC(=O)COCCOC(C)SSCNC(C)=O
InChIInChI=1S/C13H22N2O4S2/c1-4-5-6-14-13(17)9-18-7-8-19-12(3)21-20-10-15-11(2)16/h12H,6-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyREJALVJXULHSFN-UHFFFAOYSA-N
MW334.46 g/mol
LogP0.98
Rot. Bonds11

About 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide

2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide (PubChem CID 170184384) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide.

Molecular Properties

Compound Name2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide
PubChem CID170184384
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide
SMILESCC#CCNC(=O)COCCOC(C)SSCNC(C)=O
InChIInChI=1S/C13H22N2O4S2/c1-4-5-6-14-13(17)9-18-7-8-19-12(3)21-20-10-15-11(2)16/h12H,6-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyREJALVJXULHSFN-UHFFFAOYSA-N
XLogP0.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide
CID 166807172
ethane;N-pent-2-ynyl-2-[2-(1-sulfidosulfanylethoxy)ethoxy]acetamide;uranium
CID 169267046
2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide
CID 166551910
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815
N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide
CID 166807132
2-methyl-N-[[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propan-2-yldisulfanyl]methyl]propanamide;molecular hydrogen
CID 166551905
2-[2-(1-acetamidopropan-2-yloxy)ethoxy]acetic acid
CID 57218988
N-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide
CID 142616578
3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 170111225

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide?
The IUPAC name of 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide (CID 170184384) is 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide.
What is the SMILES notation for 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide?
The canonical SMILES for 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide is CC#CCNC(=O)COCCOC(C)SSCNC(C)=O.
What is the InChIKey of 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide?
The InChIKey is REJALVJXULHSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-4-5-6-14-13(17)9-18-7-8-19-12(3)21-20-10-15-11(2)16/h12H,6-10H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide?
2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide has a molecular weight of 334.46 g/mol, XLogP of 0.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide is sourced from PubChem (CID 170184384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).