4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C20H30N2O10 — CID 129183169

About 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 129183169) has the molecular formula C20H30N2O10 and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

• Compound Name: 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• PubChem CID: 129183169
• Molecular Formula: C20H30N2O10
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.19
• IUPAC Name: 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• SMILES: CC(C)COC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H30N2O10/c1-11(2)10-29-18(27)13(21-19(28)31-20(4,5)6)9-16(25)30-12(3)17(26)32-22-14(23)7-8-15(22)24/h11-13H,7-10H2,1-6H3,(H,21,28)/t12-,13-/m0/s1
• InChIKey: TUSDWCYCUIIGCW-STQMWFEESA-N
• XLogP: 1.01
• TPSA: 154.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The IUPAC name of 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 129183169) is 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

What is the SMILES notation for 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The canonical SMILES for 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)COC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C.

What is the InChIKey of 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The InChIKey is TUSDWCYCUIIGCW-STQMWFEESA-N. The full InChI is InChI=1S/C20H30N2O10/c1-11(2)10-29-18(27)13(21-19(28)31-20(4,5)6)9-16(25)30-12(3)17(26)32-22-14(23)7-8-15(22)24/h11-13H,7-10H2,1-6H3,(H,21,28)/t12-,13-/m0/s1.

What are the key properties of 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 458.46 g/mol, XLogP of 1.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 129183169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).