propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate

C27H53BrNO5P — CID 140652689

About propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate

propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate (PubChem CID 140652689) has the molecular formula C27H53BrNO5P and a molecular weight of 582.60 g/mol. Its IUPAC name is propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate
• PubChem CID: 140652689
• Molecular Formula: C27H53BrNO5P
• Molecular Weight: 582.60 g/mol
• Exact Mass: 581.28
• IUPAC Name: propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate
• SMILES: CCCCP(Br)(CCCC)(CCCC)CCCNC(=O)CCC1(CCC(=O)OC(C)C)OCCO1
• InChI: InChI=1S/C27H53BrNO5P/c1-6-9-20-35(28,21-10-7-2,22-11-8-3)23-12-17-29-25(30)13-15-27(32-18-19-33-27)16-14-26(31)34-24(4)5/h24H,6-23H2,1-5H3,(H,29,30)
• InChIKey: RVSHVISNUCSKJD-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate?

The IUPAC name of propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate (CID 140652689) is propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate.

What is the SMILES notation for propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate?

The canonical SMILES for propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate is CCCCP(Br)(CCCC)(CCCC)CCCNC(=O)CCC1(CCC(=O)OC(C)C)OCCO1.

What is the InChIKey of propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate?

The InChIKey is RVSHVISNUCSKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53BrNO5P/c1-6-9-20-35(28,21-10-7-2,22-11-8-3)23-12-17-29-25(30)13-15-27(32-18-19-33-27)16-14-26(31)34-24(4)5/h24H,6-23H2,1-5H3,(H,29,30).

What are the key properties of propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate?

propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate has a molecular weight of 582.60 g/mol, XLogP of 7.01, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 140652689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).