2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid

C16H20N2O3 — CID 79269740

IUPAC2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H20N2O3/c1-2-8-17(12-16(20)21)11-15(19)18-9-7-13-5-3-4-6-14(13)10-18/h2-6H,1,7-12H2,(H,20,21)
InChIKeyBZYCFSGFDVIYNL-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.14
Rot. Bonds6

About 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid

2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid (PubChem CID 79269740) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
PubChem CID79269740
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H20N2O3/c1-2-8-17(12-16(20)21)11-15(19)18-9-7-13-5-3-4-6-14(13)10-18/h2-6H,1,7-12H2,(H,20,21)
InChIKeyBZYCFSGFDVIYNL-UHFFFAOYSA-N
XLogP1.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
CID 141118832
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60689034
2-[bis(prop-2-enyl)amino]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 3692932
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide
CID 108946045
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid (CID 79269740) is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The InChIKey is BZYCFSGFDVIYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-8-17(12-16(20)21)11-15(19)18-9-7-13-5-3-4-6-14(13)10-18/h2-6H,1,7-12H2,(H,20,21).
What are the key properties of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid?
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79269740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).