2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide

C13H28N4O2S — CID 11088039

IUPAC2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide
SMILESCC(=O)NCCSCC(=O)NCCCNCCCCN
InChIInChI=1S/C13H28N4O2S/c1-12(18)16-9-10-20-11-13(19)17-8-4-7-15-6-3-2-5-14/h15H,2-11,14H2,1H3,(H,16,18)(H,17,19)
InChIKeyMUHLOHATOYVBFT-UHFFFAOYSA-N
MW304.46 g/mol
LogP-0.31
Rot. Bonds13

About 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide

2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide (PubChem CID 11088039) has the molecular formula C13H28N4O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide.

Molecular Properties

Compound Name2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide
PubChem CID11088039
Molecular FormulaC13H28N4O2S
Molecular Weight304.46 g/mol
Exact Mass304.19
IUPAC Name2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide
SMILESCC(=O)NCCSCC(=O)NCCCNCCCCN
InChIInChI=1S/C13H28N4O2S/c1-12(18)16-9-10-20-11-13(19)17-8-4-7-15-6-3-2-5-14/h15H,2-11,14H2,1H3,(H,16,18)(H,17,19)
InChIKeyMUHLOHATOYVBFT-UHFFFAOYSA-N
XLogP-0.31
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide?
The IUPAC name of 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide (CID 11088039) is 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide.
What is the SMILES notation for 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide?
The canonical SMILES for 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide is CC(=O)NCCSCC(=O)NCCCNCCCCN.
What is the InChIKey of 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide?
The InChIKey is MUHLOHATOYVBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S/c1-12(18)16-9-10-20-11-13(19)17-8-4-7-15-6-3-2-5-14/h15H,2-11,14H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide?
2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide has a molecular weight of 304.46 g/mol, XLogP of -0.31, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide is sourced from PubChem (CID 11088039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).