2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid

C23H22N2O7 — CID 67782373

About 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid

2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid (PubChem CID 67782373) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
• PubChem CID: 67782373
• Molecular Formula: C23H22N2O7
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.14
• IUPAC Name: 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
• SMILES: CC(C)(C)OC(=O)c1ccccc1N(CC(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C23H22N2O7/c1-23(2,3)32-22(31)16-10-6-7-11-17(16)24(13-19(27)28)18(26)12-25-20(29)14-8-4-5-9-15(14)21(25)30/h4-11H,12-13H2,1-3H3,(H,27,28)
• InChIKey: TVZXVLLBVAQSEX-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?

The IUPAC name of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid (CID 67782373) is 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid.

What is the SMILES notation for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?

The canonical SMILES for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid is CC(C)(C)OC(=O)c1ccccc1N(CC(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?

The InChIKey is TVZXVLLBVAQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-23(2,3)32-22(31)16-10-6-7-11-17(16)24(13-19(27)28)18(26)12-25-20(29)14-8-4-5-9-15(14)21(25)30/h4-11H,12-13H2,1-3H3,(H,27,28).

What are the key properties of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?

2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid has a molecular weight of 438.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid is sourced from PubChem (CID 67782373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).