propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate

C29H32F4N3O8P — CID 90401232

About propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate (PubChem CID 90401232) has the molecular formula C29H32F4N3O8P and a molecular weight of 657.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 90401232
• Molecular Formula: C29H32F4N3O8P
• Molecular Weight: 657.55 g/mol
• Exact Mass: 657.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@@](C)(F)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H32F4N3O8P/c1-17(2)42-25(38)18(3)35-45(40,41-16-23-15-28(4,30)26(43-23)36-14-13-24(37)34-27(36)39)44-22-11-7-20(8-12-22)19-5-9-21(10-6-19)29(31,32)33/h5-14,17-18,23,26H,15-16H2,1-4H3,(H,35,40)(H,34,37,39)/t18-,23-,26+,28+,45?/m0/s1
• InChIKey: SBRPBDSBGLGSHQ-SFDMGWFSSA-N
• XLogP: 5.37
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.55
LogP ≤ 5	5.37
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 (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate (CID 90401232) is propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@@](C)(F)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate?

The InChIKey is SBRPBDSBGLGSHQ-SFDMGWFSSA-N. The full InChI is InChI=1S/C29H32F4N3O8P/c1-17(2)42-25(38)18(3)35-45(40,41-16-23-15-28(4,30)26(43-23)36-14-13-24(37)34-27(36)39)44-22-11-7-20(8-12-22)19-5-9-21(10-6-19)29(31,32)33/h5-14,17-18,23,26H,15-16H2,1-4H3,(H,35,40)(H,34,37,39)/t18-,23-,26+,28+,45?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate has a molecular weight of 657.55 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 90401232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).