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

C13H21NO3S — CID 55148062

IUPAC2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCCOC(CCN(CC)Cc1cccs1)C(=O)O
InChIInChI=1S/C13H21NO3S/c1-3-14(10-11-6-5-9-18-11)8-7-12(13(15)16)17-4-2/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,15,16)
InChIKeyOLANNTUUMXAMFW-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.45
Rot. Bonds9

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

2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 55148062) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID55148062
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCCOC(CCN(CC)Cc1cccs1)C(=O)O
InChIInChI=1S/C13H21NO3S/c1-3-14(10-11-6-5-9-18-11)8-7-12(13(15)16)17-4-2/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,15,16)
InChIKeyOLANNTUUMXAMFW-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid (CID 55148062) is 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid is CCOC(CCN(CC)Cc1cccs1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is OLANNTUUMXAMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-14(10-11-6-5-9-18-11)8-7-12(13(15)16)17-4-2/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,15,16).
What are the key properties of 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid?
2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 271.38 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[ethyl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 55148062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).