2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C20H22N2O3 — CID 67306259

IUPAC2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCc1cc(N)ccc1-c1ccc2c(c1)C(=O)N(C(C(=O)O)C(C)C)C2
InChIInChI=1S/C20H22N2O3/c1-11(2)18(20(24)25)22-10-14-5-4-13(9-17(14)19(22)23)16-7-6-15(21)8-12(16)3/h4-9,11,18H,10,21H2,1-3H3,(H,24,25)
InChIKeyRTOWJGIMWXULFR-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.31
Rot. Bonds4

About 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306259) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67306259
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCc1cc(N)ccc1-c1ccc2c(c1)C(=O)N(C(C(=O)O)C(C)C)C2
InChIInChI=1S/C20H22N2O3/c1-11(2)18(20(24)25)22-10-14-5-4-13(9-17(14)19(22)23)16-7-6-15(21)8-12(16)3/h4-9,11,18H,10,21H2,1-3H3,(H,24,25)
InChIKeyRTOWJGIMWXULFR-UHFFFAOYSA-N
XLogP3.31
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306259) is 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is Cc1cc(N)ccc1-c1ccc2c(c1)C(=O)N(C(C(=O)O)C(C)C)C2.
What is the InChIKey of 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is RTOWJGIMWXULFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-11(2)18(20(24)25)22-10-14-5-4-13(9-17(14)19(22)23)16-7-6-15(21)8-12(16)3/h4-9,11,18H,10,21H2,1-3H3,(H,24,25).
What are the key properties of 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).