3-acetamido-3-(2-ethoxyphenyl)propanoic acid

C13H17NO4 — CID 50988018

IUPAC3-acetamido-3-(2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccccc1C(CC(=O)O)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-3-18-12-7-5-4-6-10(12)11(8-13(16)17)14-9(2)15/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIGSHTXCLTXQOEC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.74
Rot. Bonds6

About 3-acetamido-3-(2-ethoxyphenyl)propanoic acid

3-acetamido-3-(2-ethoxyphenyl)propanoic acid (PubChem CID 50988018) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-acetamido-3-(2-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(2-ethoxyphenyl)propanoic acid
PubChem CID50988018
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-acetamido-3-(2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccccc1C(CC(=O)O)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-3-18-12-7-5-4-6-10(12)11(8-13(16)17)14-9(2)15/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIGSHTXCLTXQOEC-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(2-ethoxyphenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(2-ethoxyphenyl)propanoic acid (CID 50988018) is 3-acetamido-3-(2-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(2-ethoxyphenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(2-ethoxyphenyl)propanoic acid is CCOc1ccccc1C(CC(=O)O)NC(C)=O.
What is the InChIKey of 3-acetamido-3-(2-ethoxyphenyl)propanoic acid?
The InChIKey is IGSHTXCLTXQOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-12-7-5-4-6-10(12)11(8-13(16)17)14-9(2)15/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-acetamido-3-(2-ethoxyphenyl)propanoic acid?
3-acetamido-3-(2-ethoxyphenyl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(2-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 50988018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).