methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate

C26H38N3O7P — CID 123199915

About methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123199915) has the molecular formula C26H38N3O7P and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123199915
• Molecular Formula: C26H38N3O7P
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.24
• IUPAC Name: methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=O)(OCCC(C)C1CCCC1CCn1cc(C)c(=O)[nH]c1=O)Oc1ccccc1
• InChI: InChI=1S/C26H38N3O7P/c1-18(23-12-8-9-21(23)13-15-29-17-19(2)24(30)27-26(29)32)14-16-35-37(33,28-20(3)25(31)34-4)36-22-10-6-5-7-11-22/h5-7,10-11,17-18,20-21,23H,8-9,12-16H2,1-4H3,(H,28,33)(H,27,30,32)
• InChIKey: KUVGFJUMIIYZTQ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate (CID 123199915) is methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OCCC(C)C1CCCC1CCn1cc(C)c(=O)[nH]c1=O)Oc1ccccc1.

What is the InChIKey of methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KUVGFJUMIIYZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N3O7P/c1-18(23-12-8-9-21(23)13-15-29-17-19(2)24(30)27-26(29)32)14-16-35-37(33,28-20(3)25(31)34-4)36-22-10-6-5-7-11-22/h5-7,10-11,17-18,20-21,23H,8-9,12-16H2,1-4H3,(H,28,33)(H,27,30,32).

What are the key properties of methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate?

methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 535.58 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]cyclopentyl]butoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123199915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).