3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid

C15H20N2O3 — CID 67697552

IUPAC3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
SMILESCC(=O)Nc1ccc(CCC(=O)O)c2c1CCN(C)C2
InChIInChI=1S/C15H20N2O3/c1-10(18)16-14-5-3-11(4-6-15(19)20)13-9-17(2)8-7-12(13)14/h3,5H,4,6-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeySEYBTBGGCXDKFF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.65
Rot. Bonds4

About 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid

3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid (PubChem CID 67697552) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
PubChem CID67697552
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
SMILESCC(=O)Nc1ccc(CCC(=O)O)c2c1CCN(C)C2
InChIInChI=1S/C15H20N2O3/c1-10(18)16-14-5-3-11(4-6-15(19)20)13-9-17(2)8-7-12(13)14/h3,5H,4,6-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeySEYBTBGGCXDKFF-UHFFFAOYSA-N
XLogP1.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The IUPAC name of 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid (CID 67697552) is 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid.
What is the SMILES notation for 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The canonical SMILES for 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid is CC(=O)Nc1ccc(CCC(=O)O)c2c1CCN(C)C2.
What is the InChIKey of 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The InChIKey is SEYBTBGGCXDKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(18)16-14-5-3-11(4-6-15(19)20)13-9-17(2)8-7-12(13)14/h3,5H,4,6-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid is sourced from PubChem (CID 67697552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).