propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

C22H30ClFN3O9P — CID 144828897

About propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144828897) has the molecular formula C22H30ClFN3O9P and a molecular weight of 565.92 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144828897
• Molecular Formula: C22H30ClFN3O9P
• Molecular Weight: 565.92 g/mol
• Exact Mass: 565.14
• IUPAC Name: propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@@](F)(O[C@H](CCl)n1ccc(=O)[nH]c1=O)C(C)O)Oc1ccccc1
• InChI: InChI=1S/C22H30ClFN3O9P/c1-14(2)34-20(30)15(3)26-37(32,36-17-8-6-5-7-9-17)33-13-22(24,16(4)28)35-19(12-23)27-11-10-18(29)25-21(27)31/h5-11,14-16,19,28H,12-13H2,1-4H3,(H,26,32)(H,25,29,31)/t15?,16?,19-,22-,37?/m1/s1
• InChIKey: XISYTIVSXUPOPL-KVRXNTOVSA-N
• XLogP: 2.47
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.92
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 144828897) is propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@@](F)(O[C@H](CCl)n1ccc(=O)[nH]c1=O)C(C)O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XISYTIVSXUPOPL-KVRXNTOVSA-N. The full InChI is InChI=1S/C22H30ClFN3O9P/c1-14(2)34-20(30)15(3)26-37(32,36-17-8-6-5-7-9-17)33-13-22(24,16(4)28)35-19(12-23)27-11-10-18(29)25-21(27)31/h5-11,14-16,19,28H,12-13H2,1-4H3,(H,26,32)(H,25,29,31)/t15?,16?,19-,22-,37?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 565.92 g/mol, XLogP of 2.47, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144828897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).