3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate

C11H21NO3S2 — CID 118604295

IUPAC3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate
SMILESCSCCC(=O)NCCCOC(=O)CCSC
InChIInChI=1S/C11H21NO3S2/c1-16-8-4-10(13)12-6-3-7-15-11(14)5-9-17-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyAJKYOPDHGGJCOM-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.54
Rot. Bonds10

About 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate

3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate (PubChem CID 118604295) has the molecular formula C11H21NO3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate
PubChem CID118604295
Molecular FormulaC11H21NO3S2
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC Name3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate
SMILESCSCCC(=O)NCCCOC(=O)CCSC
InChIInChI=1S/C11H21NO3S2/c1-16-8-4-10(13)12-6-3-7-15-11(14)5-9-17-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyAJKYOPDHGGJCOM-UHFFFAOYSA-N
XLogP1.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate?
The IUPAC name of 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate (CID 118604295) is 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate.
What is the SMILES notation for 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate?
The canonical SMILES for 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate is CSCCC(=O)NCCCOC(=O)CCSC.
What is the InChIKey of 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate?
The InChIKey is AJKYOPDHGGJCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S2/c1-16-8-4-10(13)12-6-3-7-15-11(14)5-9-17-2/h3-9H2,1-2H3,(H,12,13).
What are the key properties of 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate?
3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate has a molecular weight of 279.43 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropanoylamino)propyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 118604295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).