4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C25H28N2O7 — CID 175097002

About 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175097002) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 175097002
• Molecular Formula: C25H28N2O7
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.19
• IUPAC Name: 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: Cc1ccc(CON2C(=O)c3ccccc3C2=O)cc1CC(CC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28N2O7/c1-15-9-10-16(14-33-27-22(30)19-7-5-6-8-20(19)23(27)31)11-17(15)12-18(13-21(28)29)26-24(32)34-25(2,3)4/h5-11,18H,12-14H2,1-4H3,(H,26,32)(H,28,29)
• InChIKey: UHORWVVGJKAJSG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
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 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175097002) is 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(CON2C(=O)c3ccccc3C2=O)cc1CC(CC(=O)O)NC(=O)OC(C)(C)C.

What is the InChIKey of 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is UHORWVVGJKAJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-15-9-10-16(14-33-27-22(30)19-7-5-6-8-20(19)23(27)31)11-17(15)12-18(13-21(28)29)26-24(32)34-25(2,3)4/h5-11,18H,12-14H2,1-4H3,(H,26,32)(H,28,29).

What are the key properties of 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 468.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175097002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).