2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate

C25H36N3O9P — CID 144610358

About 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate

2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate (PubChem CID 144610358) has the molecular formula C25H36N3O9P and a molecular weight of 553.55 g/mol. Its IUPAC name is 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate.

Molecular Properties

• Compound Name: 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
• PubChem CID: 144610358
• Molecular Formula: C25H36N3O9P
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
• SMILES: CC(C)C(=O)O.CC(C)OC(=O)CNP(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C21H28N3O7P.C4H8O2/c1-14(2)29-19(26)12-22-32(31-16-7-5-4-6-8-16)28-13-17-11-15(3)20(30-17)24-10-9-18(25)23-21(24)27;1-3(2)4(5)6/h4-10,14-15,17,20,22H,11-13H2,1-3H3,(H,23,25,27);3H,1-2H3,(H,5,6)
• InChIKey: MMYFFUVVETZCSQ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?

The IUPAC name of 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate (CID 144610358) is 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate.

What is the SMILES notation for 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?

The canonical SMILES for 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate is CC(C)C(=O)O.CC(C)OC(=O)CNP(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1.

What is the InChIKey of 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?

The InChIKey is MMYFFUVVETZCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N3O7P.C4H8O2/c1-14(2)29-19(26)12-22-32(31-16-7-5-4-6-8-16)28-13-17-11-15(3)20(30-17)24-10-9-18(25)23-21(24)27;1-3(2)4(5)6/h4-10,14-15,17,20,22H,11-13H2,1-3H3,(H,23,25,27);3H,1-2H3,(H,5,6).

What are the key properties of 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?

2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate has a molecular weight of 553.55 g/mol, XLogP of 3.05, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate is sourced from PubChem (CID 144610358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).