2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid

C16H19NO4 — CID 103429652

IUPAC2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C16H19NO4/c1-5-8(2)13(16(20)21)17-14(18)11-9(3)6-7-10(4)12(11)15(17)19/h6-8,13H,5H2,1-4H3,(H,20,21)
InChIKeyZVHVNVSPFQNLTD-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.40
Rot. Bonds4

About 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid

2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid (PubChem CID 103429652) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
PubChem CID103429652
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C16H19NO4/c1-5-8(2)13(16(20)21)17-14(18)11-9(3)6-7-10(4)12(11)15(17)19/h6-8,13H,5H2,1-4H3,(H,20,21)
InChIKeyZVHVNVSPFQNLTD-UHFFFAOYSA-N
XLogP2.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.40
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
3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 43345958
(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
4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione
CID 176633116
(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-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid
CID 107409400
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylpentanoic acid
CID 16793107
(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid
CID 122368381
(2S,3S)-3-methyl-2-(3-methylpyrazol-1-yl)pentanoic acid
CID 83484770
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 19170258
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
CID 103430349

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The IUPAC name of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid (CID 103429652) is 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The canonical SMILES for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O.
What is the InChIKey of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The InChIKey is ZVHVNVSPFQNLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-8(2)13(16(20)21)17-14(18)11-9(3)6-7-10(4)12(11)15(17)19/h6-8,13H,5H2,1-4H3,(H,20,21).
What are the key properties of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid is sourced from PubChem (CID 103429652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).