3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid

C15H17NO4 — CID 43345958

IUPAC3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C15H17NO4/c1-4-9(3)12(15(19)20)16-13(17)10-6-5-8(2)7-11(10)14(16)18/h5-7,9,12H,4H2,1-3H3,(H,19,20)
InChIKeyJQQYNCJYWKRFKT-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.09
Rot. Bonds4

About 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid

3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 43345958) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID43345958
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C15H17NO4/c1-4-9(3)12(15(19)20)16-13(17)10-6-5-8(2)7-11(10)14(16)18/h5-7,9,12H,4H2,1-3H3,(H,19,20)
InChIKeyJQQYNCJYWKRFKT-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.09
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

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid
CID 102177403
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 103429652
(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid
CID 53255298
2-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5-methylisoindole-1,3-dione
CID 79244817
2-hexan-3-yl-5-methylisoindole-1,3-dione
CID 123821661
2-[methyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]acetic acid
CID 119346595
2-(1-aminopentan-3-yl)-5-methylisoindole-1,3-dione
CID 62651246
N-(2-amino-2-phenylethyl)-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 119528388
2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
CID 113492803
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816747
2-(2-hydroxypropyl)-5-methylisoindole-1,3-dione
CID 61208292

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid (CID 43345958) is 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid is CCC(C)C(C(=O)O)N1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is JQQYNCJYWKRFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-9(3)12(15(19)20)16-13(17)10-6-5-8(2)7-11(10)14(16)18/h5-7,9,12H,4H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid?
3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 43345958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).