3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid

C15H17NO4 — CID 71583338

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-9(2)10(7-13(17)18)8-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyIUNBAKBXEYKOJD-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.03
Rot. Bonds5

About 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid

3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid (PubChem CID 71583338) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
PubChem CID71583338
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-9(2)10(7-13(17)18)8-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyIUNBAKBXEYKOJD-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
benzyl-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 175156671
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 139039322
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
[(2R)-1-(1,3-dioxoisoindol-2-yl)pentan-2-yl]carbamic acid
CID 150921209
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid (CID 71583338) is 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid is CC(C)C(CC(=O)O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid?
The InChIKey is IUNBAKBXEYKOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(2)10(7-13(17)18)8-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid?
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 71583338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).