methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate

C11H21NO6S — CID 55006169

IUPACmethyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate
SMILESCCOC(=O)CCS(=O)(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C11H21NO6S/c1-4-18-11(14)7-9-19(15,16)12(2)8-5-6-10(13)17-3/h4-9H2,1-3H3
InChIKeyHBUCLVXXAFUZGV-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.15
Rot. Bonds9

About methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate

methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate (PubChem CID 55006169) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate
PubChem CID55006169
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Namemethyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate
SMILESCCOC(=O)CCS(=O)(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C11H21NO6S/c1-4-18-11(14)7-9-19(15,16)12(2)8-5-6-10(13)17-3/h4-9H2,1-3H3
InChIKeyHBUCLVXXAFUZGV-UHFFFAOYSA-N
XLogP0.15
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate 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 methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate (CID 55006169) is methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate is CCOC(=O)CCS(=O)(=O)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate?
The InChIKey is HBUCLVXXAFUZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-4-18-11(14)7-9-19(15,16)12(2)8-5-6-10(13)17-3/h4-9H2,1-3H3.
What are the key properties of methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate?
methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate has a molecular weight of 295.36 g/mol, XLogP of 0.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethoxy-3-oxopropyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 55006169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).