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

C22H30ClFN3O9P — CID 174300652

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

propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 174300652) has the molecular formula C22H30ClFN3O9P and a molecular weight of 565.92 g/mol. Its IUPAC name is propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174300652
• Molecular Formula: C22H30ClFN3O9P
• Molecular Weight: 565.92 g/mol
• Exact Mass: 565.14
• IUPAC Name: propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(OCC(O[C@H](C)n1ccc(=O)[nH]c1=O)C(O)C(F)Cl)Oc1ccccc1
• InChI: InChI=1S/C22H30ClFN3O9P/c1-4-12-33-21(30)14(2)26-37(32,36-16-8-6-5-7-9-16)34-13-17(19(29)20(23)24)35-15(3)27-11-10-18(28)25-22(27)31/h5-11,14-15,17,19-20,29H,4,12-13H2,1-3H3,(H,26,32)(H,25,28,31)/t14-,15+,17?,19?,20?,37?/m0/s1
• InChIKey: YTCHWCNVSYZTFD-FUMDQGSOSA-N
• XLogP: 2.47
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• 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 propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 174300652) is propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is YTCHWCNVSYZTFD-FUMDQGSOSA-N. The full InChI is InChI=1S/C22H30ClFN3O9P/c1-4-12-33-21(30)14(2)26-37(32,36-16-8-6-5-7-9-16)34-13-17(19(29)20(23)24)35-15(3)27-11-10-18(28)25-22(27)31/h5-11,14-15,17,19-20,29H,4,12-13H2,1-3H3,(H,26,32)(H,25,28,31)/t14-,15+,17?,19?,20?,37?/m0/s1.

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

propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 565.92 g/mol, XLogP of 2.47, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174300652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).