2-acetamido-3-isoquinolin-4-ylpropanoic acid

C14H14N2O3 — CID 104504316

IUPAC2-acetamido-3-isoquinolin-4-ylpropanoic acid
SMILESCC(=O)NC(Cc1cncc2ccccc12)C(=O)O
InChIInChI=1S/C14H14N2O3/c1-9(17)16-13(14(18)19)6-11-8-15-7-10-4-2-3-5-12(10)11/h2-5,7-8,13H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyIYTYJDFZVDKXAV-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.37
Rot. Bonds4

About 2-acetamido-3-isoquinolin-4-ylpropanoic acid

2-acetamido-3-isoquinolin-4-ylpropanoic acid (PubChem CID 104504316) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-acetamido-3-isoquinolin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-isoquinolin-4-ylpropanoic acid
PubChem CID104504316
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-acetamido-3-isoquinolin-4-ylpropanoic acid
SMILESCC(=O)NC(Cc1cncc2ccccc12)C(=O)O
InChIInChI=1S/C14H14N2O3/c1-9(17)16-13(14(18)19)6-11-8-15-7-10-4-2-3-5-12(10)11/h2-5,7-8,13H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyIYTYJDFZVDKXAV-UHFFFAOYSA-N
XLogP1.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-isoquinolin-4-ylpropanoic acid?
The IUPAC name of 2-acetamido-3-isoquinolin-4-ylpropanoic acid (CID 104504316) is 2-acetamido-3-isoquinolin-4-ylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-isoquinolin-4-ylpropanoic acid?
The canonical SMILES for 2-acetamido-3-isoquinolin-4-ylpropanoic acid is CC(=O)NC(Cc1cncc2ccccc12)C(=O)O.
What is the InChIKey of 2-acetamido-3-isoquinolin-4-ylpropanoic acid?
The InChIKey is IYTYJDFZVDKXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9(17)16-13(14(18)19)6-11-8-15-7-10-4-2-3-5-12(10)11/h2-5,7-8,13H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-isoquinolin-4-ylpropanoic acid?
2-acetamido-3-isoquinolin-4-ylpropanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-isoquinolin-4-ylpropanoic acid is sourced from PubChem (CID 104504316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).