2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid

C14H16N2O2 — CID 117362583

IUPAC2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid
SMILESCC(C)c1cncc2cc(C(N)C(=O)O)ccc12
InChIInChI=1S/C14H16N2O2/c1-8(2)12-7-16-6-10-5-9(3-4-11(10)12)13(15)14(17)18/h3-8,13H,15H2,1-2H3,(H,17,18)
InChIKeyQOKDEIWCDJLUPK-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.44
Rot. Bonds3

About 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid

2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid (PubChem CID 117362583) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid
PubChem CID117362583
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid
SMILESCC(C)c1cncc2cc(C(N)C(=O)O)ccc12
InChIInChI=1S/C14H16N2O2/c1-8(2)12-7-16-6-10-5-9(3-4-11(10)12)13(15)14(17)18/h3-8,13H,15H2,1-2H3,(H,17,18)
InChIKeyQOKDEIWCDJLUPK-UHFFFAOYSA-N
XLogP2.44
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid?
The IUPAC name of 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid (CID 117362583) is 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid?
The canonical SMILES for 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid is CC(C)c1cncc2cc(C(N)C(=O)O)ccc12.
What is the InChIKey of 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid?
The InChIKey is QOKDEIWCDJLUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8(2)12-7-16-6-10-5-9(3-4-11(10)12)13(15)14(17)18/h3-8,13H,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid?
2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid has a molecular weight of 244.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-propan-2-ylisoquinolin-7-yl)acetic acid is sourced from PubChem (CID 117362583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).