2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide

C13H22N2O4S2 — CID 166551910

IUPAC2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COCCOC(C)(C)SSCNC(C)=O
InChIInChI=1S/C13H22N2O4S2/c1-5-6-14-12(17)9-18-7-8-19-13(3,4)21-20-10-15-11(2)16/h1H,6-10H2,2-4H3,(H,14,17)(H,15,16)
InChIKeyILANAIOTSCLJRL-UHFFFAOYSA-N
MW334.46 g/mol
LogP0.98
Rot. Bonds11

About 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide

2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide (PubChem CID 166551910) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide
PubChem CID166551910
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COCCOC(C)(C)SSCNC(C)=O
InChIInChI=1S/C13H22N2O4S2/c1-5-6-14-12(17)9-18-7-8-19-13(3,4)21-20-10-15-11(2)16/h1H,6-10H2,2-4H3,(H,14,17)(H,15,16)
InChIKeyILANAIOTSCLJRL-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-[[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propan-2-yldisulfanyl]methyl]propanamide;molecular hydrogen
CID 166551905
2-(2-amino-2-methylpropoxy)-N-prop-2-ynylacetamide
CID 64537393
2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide
CID 170184384
N-but-2-ynyl-3-[2-[2-[2-[2-(ethylamino)ethyldisulfanyl]propan-2-yloxy]ethoxy]ethoxy]propanamide;ethane
CID 169267105
(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid
CID 104876435
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
CID 24710947
2-[2-(2-oxopropoxy)ethoxy]-N-[2-(2-oxopropoxy)ethyl]acetamide
CID 169276802
N-methyl-2-[2-(2-methylpentan-2-yloxy)ethoxy]acetamide
CID 166730060
cyclopropanecarboxylic acid;N-prop-2-ynylacetamide;N-prop-2-ynylpropanamide
CID 160689249
N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]acetamide
CID 169450266
2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
CID 166562560

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide (CID 166551910) is 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COCCOC(C)(C)SSCNC(C)=O.
What is the InChIKey of 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide?
The InChIKey is ILANAIOTSCLJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-5-6-14-12(17)9-18-7-8-19-13(3,4)21-20-10-15-11(2)16/h1H,6-10H2,2-4H3,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide?
2-[2-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-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-[2-(acetamidomethyldisulfanyl)propan-2-yloxy]ethoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 166551910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).