propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate

C28H32ClFN3O7P — CID 144695181

About propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate

propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (PubChem CID 144695181) has the molecular formula C28H32ClFN3O7P and a molecular weight of 608.00 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• PubChem CID: 144695181
• Molecular Formula: C28H32ClFN3O7P
• Molecular Weight: 608.00 g/mol
• Exact Mass: 607.17
• IUPAC Name: propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc(-c2ccc(Cl)cc2F)cc1
• InChI: InChI=1S/C28H32ClFN3O7P/c1-16(2)38-27(35)18(4)32-41(40-21-8-5-19(6-9-21)23-10-7-20(29)14-24(23)30)37-15-22-13-17(3)26(39-22)33-12-11-25(34)31-28(33)36/h5-12,14,16-18,22,26,32H,13,15H2,1-4H3,(H,31,34,36)/t17?,18-,22?,26?,41?/m0/s1
• InChIKey: NQBYYJHOAQEWMQ-YHQXEHBMSA-N
• XLogP: 5.17
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.00
LogP ≤ 5	5.17
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-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (CID 144695181) is propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc(-c2ccc(Cl)cc2F)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The InChIKey is NQBYYJHOAQEWMQ-YHQXEHBMSA-N. The full InChI is InChI=1S/C28H32ClFN3O7P/c1-16(2)38-27(35)18(4)32-41(40-21-8-5-19(6-9-21)23-10-7-20(29)14-24(23)30)37-15-22-13-17(3)26(39-22)33-12-11-25(34)31-28(33)36/h5-12,14,16-18,22,26,32H,13,15H2,1-4H3,(H,31,34,36)/t17?,18-,22?,26?,41?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate has a molecular weight of 608.00 g/mol, XLogP of 5.17, 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-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 144695181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).