2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid

C13H16N2O3 — CID 150278813

IUPAC2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid
SMILESCCN1Cc2cccc(C(N)C(=O)O)c2CC1=O
InChIInChI=1S/C13H16N2O3/c1-2-15-7-8-4-3-5-9(12(14)13(17)18)10(8)6-11(15)16/h3-5,12H,2,6-7,14H2,1H3,(H,17,18)
InChIKeyGFDIGKVPVBBQQA-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.68
Rot. Bonds3

About 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid

2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid (PubChem CID 150278813) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid
PubChem CID150278813
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid
SMILESCCN1Cc2cccc(C(N)C(=O)O)c2CC1=O
InChIInChI=1S/C13H16N2O3/c1-2-15-7-8-4-3-5-9(12(14)13(17)18)10(8)6-11(15)16/h3-5,12H,2,6-7,14H2,1H3,(H,17,18)
InChIKeyGFDIGKVPVBBQQA-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid?
The IUPAC name of 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid (CID 150278813) is 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid?
The canonical SMILES for 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid is CCN1Cc2cccc(C(N)C(=O)O)c2CC1=O.
What is the InChIKey of 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid?
The InChIKey is GFDIGKVPVBBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-15-7-8-4-3-5-9(12(14)13(17)18)10(8)6-11(15)16/h3-5,12H,2,6-7,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid?
2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid has a molecular weight of 248.28 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-ethyl-3-oxo-1,4-dihydroisoquinolin-5-yl)acetic acid is sourced from PubChem (CID 150278813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).