4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid

C14H17NO3 — CID 2768008

IUPAC4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)15-8-10-5-3-4-6-11(10)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyFBKXGYIYIKDCSB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.14
Rot. Bonds4

About 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid

4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid (PubChem CID 2768008) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
PubChem CID2768008
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)15-8-10-5-3-4-6-11(10)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyFBKXGYIYIKDCSB-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The IUPAC name of 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid (CID 2768008) is 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid is CC(C)CC(C(=O)O)N1Cc2ccccc2C1=O.
What is the InChIKey of 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The InChIKey is FBKXGYIYIKDCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)15-8-10-5-3-4-6-11(10)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid is sourced from PubChem (CID 2768008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).