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

C14H15NO4 — CID 65222152

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H15NO4/c1-8(2)11(14(18)19)7-15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)
InChIKeyUVGUFIHLQIEIHT-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.64
Rot. Bonds4

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

2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid (PubChem CID 65222152) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
PubChem CID65222152
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H15NO4/c1-8(2)11(14(18)19)7-15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)
InChIKeyUVGUFIHLQIEIHT-UHFFFAOYSA-N
XLogP1.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.64
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

2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
CID 65222254
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
benzyl-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 175156671
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid
CID 68771693
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid (CID 65222152) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid is CC(C)C(CN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid?
The InChIKey is UVGUFIHLQIEIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-8(2)11(14(18)19)7-15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,8,11H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid?
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65222152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).