2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate

C11H21NO3S2 — CID 20768533

IUPAC2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)OCCNC(=O)CCSC
InChIInChI=1S/C11H21NO3S2/c1-3-17-9-5-11(14)15-7-6-12-10(13)4-8-16-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyUXGZGAVHCQDGCY-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.54
Rot. Bonds10

About 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate

2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate (PubChem CID 20768533) has the molecular formula C11H21NO3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate.

Molecular Properties

Compound Name2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate
PubChem CID20768533
Molecular FormulaC11H21NO3S2
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC Name2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)OCCNC(=O)CCSC
InChIInChI=1S/C11H21NO3S2/c1-3-17-9-5-11(14)15-7-6-12-10(13)4-8-16-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyUXGZGAVHCQDGCY-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate?
The IUPAC name of 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate (CID 20768533) is 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate.
What is the SMILES notation for 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate?
The canonical SMILES for 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate is CCSCCC(=O)OCCNC(=O)CCSC.
What is the InChIKey of 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate?
The InChIKey is UXGZGAVHCQDGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S2/c1-3-17-9-5-11(14)15-7-6-12-10(13)4-8-16-2/h3-9H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate?
2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate 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 2-(3-methylsulfanylpropanoylamino)ethyl 3-ethylsulfanylpropanoate is sourced from PubChem (CID 20768533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).