2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid

C14H16N2O2 — CID 104504257

IUPAC2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid
SMILESCC(C)NC(C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C14H16N2O2/c1-9(2)16-13(14(17)18)12-8-15-7-10-5-3-4-6-11(10)12/h3-9,13,16H,1-2H3,(H,17,18)
InChIKeyURNJSUMJGAJATK-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.36
Rot. Bonds4

About 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid

2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid (PubChem CID 104504257) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid.

Molecular Properties

Compound Name2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid
PubChem CID104504257
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid
SMILESCC(C)NC(C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C14H16N2O2/c1-9(2)16-13(14(17)18)12-8-15-7-10-5-3-4-6-11(10)12/h3-9,13,16H,1-2H3,(H,17,18)
InChIKeyURNJSUMJGAJATK-UHFFFAOYSA-N
XLogP2.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-isoquinolin-4-yl-2-(propylamino)acetic acid
CID 104504256
2-isoquinolin-4-ylbutanoic acid
CID 63940915
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate
CID 104504264
(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504331
2-(2-methoxynaphthalen-1-yl)-2-(propan-2-ylamino)acetic acid
CID 43754305
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
2-isoquinolin-4-ylpropan-1-amine
CID 81020930
3-isoquinolin-4-ylbutanal
CID 130026530
1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 123898378
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059
dinaphthalen-1-ylmethanone;N-(dinaphthalen-1-ylmethyl)propan-2-amine
CID 159323088

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid?
The IUPAC name of 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid (CID 104504257) is 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid.
What is the SMILES notation for 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid?
The canonical SMILES for 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid is CC(C)NC(C(=O)O)c1cncc2ccccc12.
What is the InChIKey of 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid?
The InChIKey is URNJSUMJGAJATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)16-13(14(17)18)12-8-15-7-10-5-3-4-6-11(10)12/h3-9,13,16H,1-2H3,(H,17,18).
What are the key properties of 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid?
2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid has a molecular weight of 244.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid is sourced from PubChem (CID 104504257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).