5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid

C20H21N3O7 — CID 18358843

IUPAC5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid
SMILESCC(CCCn1cc(CCON2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C20H21N3O7/c1-12(19(27)28)5-4-9-22-11-13(16(24)21-20(22)29)8-10-30-23-17(25)14-6-2-3-7-15(14)18(23)26/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,27,28)(H,21,24,29)
InChIKeySKPAGNMAIMMGDL-UHFFFAOYSA-N
MW415.40 g/mol
LogP0.81
Rot. Bonds9

About 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid

5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid (PubChem CID 18358843) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid
PubChem CID18358843
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid
SMILESCC(CCCn1cc(CCON2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C20H21N3O7/c1-12(19(27)28)5-4-9-22-11-13(16(24)21-20(22)29)8-10-30-23-17(25)14-6-2-3-7-15(14)18(23)26/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,27,28)(H,21,24,29)
InChIKeySKPAGNMAIMMGDL-UHFFFAOYSA-N
XLogP0.81
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid?
The IUPAC name of 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid (CID 18358843) is 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid.
What is the SMILES notation for 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid?
The canonical SMILES for 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid is CC(CCCn1cc(CCON2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid?
The InChIKey is SKPAGNMAIMMGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-12(19(27)28)5-4-9-22-11-13(16(24)21-20(22)29)8-10-30-23-17(25)14-6-2-3-7-15(14)18(23)26/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,27,28)(H,21,24,29).
What are the key properties of 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid?
5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid has a molecular weight of 415.40 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,4-dioxopyrimidin-1-yl]-2-methylpentanoic acid is sourced from PubChem (CID 18358843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).