propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate

C21H29BrN3O8P — CID 138736600

About propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate

propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate (PubChem CID 138736600) has the molecular formula C21H29BrN3O8P and a molecular weight of 562.35 g/mol. Its IUPAC name is propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate
• PubChem CID: 138736600
• Molecular Formula: C21H29BrN3O8P
• Molecular Weight: 562.35 g/mol
• Exact Mass: 561.09
• IUPAC Name: propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate
• SMILES: CCC(COP(=O)(NCC(=O)OC(C)C)Oc1ccc(Br)cc1)OC(C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H29BrN3O8P/c1-5-17(32-15(4)25-11-10-19(26)24-21(25)28)13-30-34(29,23-12-20(27)31-14(2)3)33-18-8-6-16(22)7-9-18/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,23,29)(H,24,26,28)
• InChIKey: OIEZKMHOSSCAOV-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.35
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate (CID 138736600) is propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate is CCC(COP(=O)(NCC(=O)OC(C)C)Oc1ccc(Br)cc1)OC(C)n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate?

The InChIKey is OIEZKMHOSSCAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN3O8P/c1-5-17(32-15(4)25-11-10-19(26)24-21(25)28)13-30-34(29,23-12-20(27)31-14(2)3)33-18-8-6-16(22)7-9-18/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,23,29)(H,24,26,28).

What are the key properties of propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate?

propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate has a molecular weight of 562.35 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(4-bromophenoxy)-[2-[1-(2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]phosphoryl]amino]acetate is sourced from PubChem (CID 138736600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).