2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid

C12H19NO3S — CID 55147094

IUPAC2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid
SMILESCCOC(CN(C)C(C)c1cccs1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-4-16-10(12(14)15)8-13(3)9(2)11-6-5-7-17-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,15)
InChIKeyRTTXSBQGPYJKKH-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.23
Rot. Bonds7

About 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid

2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid (PubChem CID 55147094) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid
PubChem CID55147094
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid
SMILESCCOC(CN(C)C(C)c1cccs1)C(=O)O
InChIInChI=1S/C12H19NO3S/c1-4-16-10(12(14)15)8-13(3)9(2)11-6-5-7-17-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,15)
InChIKeyRTTXSBQGPYJKKH-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid?
The IUPAC name of 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid (CID 55147094) is 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid is CCOC(CN(C)C(C)c1cccs1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid?
The InChIKey is RTTXSBQGPYJKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-16-10(12(14)15)8-13(3)9(2)11-6-5-7-17-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid?
2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[methyl(1-thiophen-2-ylethyl)amino]propanoic acid is sourced from PubChem (CID 55147094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).