methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate

C11H21NO4S — CID 54942669

IUPACmethyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate
SMILESCOCCSCC(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C11H21NO4S/c1-12(6-4-5-11(14)16-3)10(13)9-17-8-7-15-2/h4-9H2,1-3H3
InChIKeyQMXSAMCRQNLANI-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.78
Rot. Bonds9

About methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate

methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate (PubChem CID 54942669) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate
PubChem CID54942669
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate
SMILESCOCCSCC(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C11H21NO4S/c1-12(6-4-5-11(14)16-3)10(13)9-17-8-7-15-2/h4-9H2,1-3H3
InChIKeyQMXSAMCRQNLANI-UHFFFAOYSA-N
XLogP0.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.78
H-Bond Donors ≤ 50
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 methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate (CID 54942669) is methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate is COCCSCC(=O)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate?
The InChIKey is QMXSAMCRQNLANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-12(6-4-5-11(14)16-3)10(13)9-17-8-7-15-2/h4-9H2,1-3H3.
What are the key properties of methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate?
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate has a molecular weight of 263.36 g/mol, XLogP of 0.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate is sourced from PubChem (CID 54942669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).