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

C14H18N2O3 — CID 43466454

IUPAC3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H18N2O3/c17-13(9-15-7-5-14(18)19)16-8-6-11-3-1-2-4-12(11)10-16/h1-4,15H,5-10H2,(H,18,19)
InChIKeyBTMQVELIFZWYMK-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.64
Rot. Bonds5

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

3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid (PubChem CID 43466454) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
PubChem CID43466454
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H18N2O3/c17-13(9-15-7-5-14(18)19)16-8-6-11-3-1-2-4-12(11)10-16/h1-4,15H,5-10H2,(H,18,19)
InChIKeyBTMQVELIFZWYMK-UHFFFAOYSA-N
XLogP0.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
CID 43466234
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000050
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944693
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid (CID 43466454) is 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is BTMQVELIFZWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-13(9-15-7-5-14(18)19)16-8-6-11-3-1-2-4-12(11)10-16/h1-4,15H,5-10H2,(H,18,19).
What are the key properties of 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid?
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 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]amino]propanoic acid is sourced from PubChem (CID 43466454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).