2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid

C12H19NO3S — CID 55145753

IUPAC2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCCOC(CCN(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-3-16-11(12(14)15)6-7-13(2)9-10-5-4-8-17-10/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,14,15)
InChIKeyWQCQQCGDAMNOLX-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.06
Rot. Bonds8

About 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid

2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 55145753) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID55145753
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCCOC(CCN(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-3-16-11(12(14)15)6-7-13(2)9-10-5-4-8-17-10/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,14,15)
InChIKeyWQCQQCGDAMNOLX-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid 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 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (CID 55145753) is 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is CCOC(CCN(C)Cc1cccs1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is WQCQQCGDAMNOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-16-11(12(14)15)6-7-13(2)9-10-5-4-8-17-10/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 55145753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).