3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid

C16H22N2O3 — CID 61010043

IUPAC3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H22N2O3/c1-2-17(9-8-16(20)21)12-15(19)18-10-7-13-5-3-4-6-14(13)11-18/h3-6H,2,7-12H2,1H3,(H,20,21)
InChIKeyBZARPACBYCNSCW-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.37
Rot. Bonds6

About 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid

3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid (PubChem CID 61010043) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
PubChem CID61010043
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H22N2O3/c1-2-17(9-8-16(20)21)12-15(19)18-10-7-13-5-3-4-6-14(13)11-18/h3-6H,2,7-12H2,1H3,(H,20,21)
InChIKeyBZARPACBYCNSCW-UHFFFAOYSA-N
XLogP1.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid with MolForge

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Related Compounds

2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
CID 141118832
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60689034
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79269740
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid (CID 61010043) is 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid?
The InChIKey is BZARPACBYCNSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-17(9-8-16(20)21)12-15(19)18-10-7-13-5-3-4-6-14(13)11-18/h3-6H,2,7-12H2,1H3,(H,20,21).
What are the key properties of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid?
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61010043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).