2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C₁₂H₁₆N₂O₆ — CID 118506993

About 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 118506993) has the molecular formula C₁₂H₁₆N₂O₆ and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 118506993
• Molecular Formula: C₁₂H₁₆N₂O₆
• Molecular Weight: 284.27 g/mol
• Exact Mass: 284.10
• IUPAC Name: 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCC(C(=O)O)N1C(=O)C=CC1=O
• InChI: InChI=1S/C12H16N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h4-5,7H,6H2,1-3H3,(H,13,19)(H,17,18)
• InChIKey: QNSOCOXQLKMHCV-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.27
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 118506993) is 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCC(C(=O)O)N1C(=O)C=CC1=O.

What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is QNSOCOXQLKMHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-12(2,3)20-11(19)13-6-7(10(17)18)14-8(15)4-5-9(14)16/h4-5,7H,6H2,1-3H3,(H,13,19)(H,17,18).

What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 118506993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118506993 — identifiers, structure, computed properties (public domain)

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