3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid

C20H21NO3 — CID 3799865

IUPAC3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H21NO3/c1-13(2)14-7-9-15(10-8-14)18(11-19(22)23)21-12-16-5-3-4-6-17(16)20(21)24/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)
InChIKeyPGJQECXMMIIEJK-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.98
Rot. Bonds5

About 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid

3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 3799865) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID3799865
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H21NO3/c1-13(2)14-7-9-15(10-8-14)18(11-19(22)23)21-12-16-5-3-4-6-17(16)20(21)24/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)
InChIKeyPGJQECXMMIIEJK-UHFFFAOYSA-N
XLogP3.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid (CID 3799865) is 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is PGJQECXMMIIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13(2)14-7-9-15(10-8-14)18(11-19(22)23)21-12-16-5-3-4-6-17(16)20(21)24/h3-10,13,18H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid?
3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1H-isoindol-2-yl)-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 3799865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).