propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C23H27F4N2O8PS — CID 147817615

About propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 147817615) has the molecular formula C23H27F4N2O8PS and a molecular weight of 598.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 147817615
• Molecular Formula: C23H27F4N2O8PS
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.12
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)C1(F)F)Oc1ccccc1
• InChI: InChI=1S/C23H27F4N2O8PS/c1-13(2)35-20(33)14(3)28-38(39,37-16-7-5-4-6-8-16)34-12-22(21(24)25)23(26,27)18(32)19(36-22)29-10-9-15(30)11-17(29)31/h4-10,13-14,18-19,21,32H,11-12H2,1-3H3,(H,28,39)/t14-,18-,19+,22-,38?/m0/s1
• InChIKey: HOPTVRVPWVTVTQ-ZAYAUFGZSA-N
• XLogP: 2.91
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 147817615) is propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)C1(F)F)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is HOPTVRVPWVTVTQ-ZAYAUFGZSA-N. The full InChI is InChI=1S/C23H27F4N2O8PS/c1-13(2)35-20(33)14(3)28-38(39,37-16-7-5-4-6-8-16)34-12-22(21(24)25)23(26,27)18(32)19(36-22)29-10-9-15(30)11-17(29)31/h4-10,13-14,18-19,21,32H,11-12H2,1-3H3,(H,28,39)/t14-,18-,19+,22-,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 598.51 g/mol, XLogP of 2.91, 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,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 147817615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).