3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid

C15H16N2O5 — CID 803966

IUPAC3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(C)C(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O
InChIInChI=1S/C15H16N2O5/c1-8(2)13(20)16-9-3-4-10-11(7-9)15(22)17(14(10)21)6-5-12(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeySQTYDIUOKWSDRM-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.35
Rot. Bonds5

About 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid

3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 803966) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID803966
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(C)C(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O
InChIInChI=1S/C15H16N2O5/c1-8(2)13(20)16-9-3-4-10-11(7-9)15(22)17(14(10)21)6-5-12(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeySQTYDIUOKWSDRM-UHFFFAOYSA-N
XLogP1.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid (CID 803966) is 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid is CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O.
What is the InChIKey of 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is SQTYDIUOKWSDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-8(2)13(20)16-9-3-4-10-11(7-9)15(22)17(14(10)21)6-5-12(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 304.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 803966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).