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

C13H29ClN4O2S — CID 118721818

IUPAC2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride
SMILESCC(=O)NCCSCC(=O)NCCCNCCCCN.Cl
InChIInChI=1S/C13H28N4O2S.ClH/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);1H
InChIKeyFHEFOJRDVSJOEK-UHFFFAOYSA-N
MW340.92 g/mol
LogP0.11
Rot. Bonds13

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

2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride (PubChem CID 118721818) has the molecular formula C13H29ClN4O2S and a molecular weight of 340.92 g/mol. Its IUPAC name is 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride
PubChem CID118721818
Molecular FormulaC13H29ClN4O2S
Molecular Weight340.92 g/mol
Exact Mass340.17
IUPAC Name2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride
SMILESCC(=O)NCCSCC(=O)NCCCNCCCCN.Cl
InChIInChI=1S/C13H28N4O2S.ClH/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);1H
InChIKeyFHEFOJRDVSJOEK-UHFFFAOYSA-N
XLogP0.11
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 50.11
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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Related Compounds

Acetic acid, thio-, S-2-(4-aminobutyramido)ethyl ester, hydrobromide
CID 57217
2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide;hydrochloride
CID 118721819
3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride
CID 118721821
2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride
CID 118721823
N-{2-[(2-Acetamidoethyl)sulfanyl]ethyl}acetamide
CID 2053712
N-[2-(Acetylsulfanyl)ethyl]-4-aminobutanimidic acid--hydrogen bromide (1/1)
CID 49796293
[2-(Butylamino)-2-oxoethyl]-dimethylsulfanium bromide
CID 118713944
3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride
CID 118721806
S-[2-(4-aminobutanoylamino)ethyl] ethanethioate
CID 57218
S-[2-(3-aminopropanoylamino)ethyl] ethanethioate
CID 59807
2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide
CID 11088039
3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide
CID 14586027

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride?
The IUPAC name of 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride (CID 118721818) is 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride?
The canonical SMILES for 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride is CC(=O)NCCSCC(=O)NCCCNCCCCN.Cl.
What is the InChIKey of 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride?
The InChIKey is FHEFOJRDVSJOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S.ClH/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);1H.
What are the key properties of 2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride?
2-(2-acetamidoethylsulfanyl)-N-[3-(4-aminobutylamino)propyl]acetamide;hydrochloride has a molecular weight of 340.92 g/mol, XLogP of 0.11, 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;hydrochloride is sourced from PubChem (CID 118721818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).