2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid

C13H16N2O3 — CID 68878772

IUPAC2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
SMILESNCC(=O)N1CCc2c(CC(=O)O)cccc2C1
InChIInChI=1S/C13H16N2O3/c14-7-12(16)15-5-4-11-9(6-13(17)18)2-1-3-10(11)8-15/h1-3H,4-8,14H2,(H,17,18)
InChIKeyUNCZASGWQCUYKV-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.16
Rot. Bonds3

About 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid

2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid (PubChem CID 68878772) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
PubChem CID68878772
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
SMILESNCC(=O)N1CCc2c(CC(=O)O)cccc2C1
InChIInChI=1S/C13H16N2O3/c14-7-12(16)15-5-4-11-9(6-13(17)18)2-1-3-10(11)8-15/h1-3H,4-8,14H2,(H,17,18)
InChIKeyUNCZASGWQCUYKV-UHFFFAOYSA-N
XLogP0.16
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one
CID 103021500
2-[2-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 154868758
2-(2,3-dihydro-1H-inden-4-yl)acetic acid
CID 15212214
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
5-(2-amino-2-oxoethyl)-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 154866895
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid (CID 68878772) is 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid is NCC(=O)N1CCc2c(CC(=O)O)cccc2C1.
What is the InChIKey of 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The InChIKey is UNCZASGWQCUYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-7-12(16)15-5-4-11-9(6-13(17)18)2-1-3-10(11)8-15/h1-3H,4-8,14H2,(H,17,18).
What are the key properties of 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid has a molecular weight of 248.28 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid is sourced from PubChem (CID 68878772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).