tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate

C20H32N2O6 — CID 20740648

About tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate

tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate (PubChem CID 20740648) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
• PubChem CID: 20740648
• Molecular Formula: C20H32N2O6
• Molecular Weight: 396.48 g/mol
• Exact Mass: 396.23
• IUPAC Name: tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCN(CCC(=O)OC(C)(C)C)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H32N2O6/c1-19(2,3)27-17(25)9-11-21(12-10-18(26)28-20(4,5)6)13-14-22-15(23)7-8-16(22)24/h7-8H,9-14H2,1-6H3
• InChIKey: KLHICGHQPNOLGR-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate (CID 20740648) is tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate is CC(C)(C)OC(=O)CCN(CCC(=O)OC(C)(C)C)CCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?

The InChIKey is KLHICGHQPNOLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-19(2,3)27-17(25)9-11-21(12-10-18(26)28-20(4,5)6)13-14-22-15(23)7-8-16(22)24/h7-8H,9-14H2,1-6H3.

What are the key properties of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?

tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate has a molecular weight of 396.48 g/mol, XLogP of 1.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 20740648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).