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

C23H34F4N3O9PS — CID 158793742

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

propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate (PubChem CID 158793742) has the molecular formula C23H34F4N3O9PS and a molecular weight of 635.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
• PubChem CID: 158793742
• Molecular Formula: C23H34F4N3O9PS
• Molecular Weight: 635.57 g/mol
• Exact Mass: 635.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](N2C=CC(=O)CC2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C23H34F4N3O9PS/c1-11(2)37-17(33)13(5)28-40(41,29-14(6)18(34)38-12(3)4)36-10-22(20(24)25)19(35)23(26,27)21(39-22)30-8-7-15(31)9-16(30)32/h7-8,11-14,19-21,35H,9-10H2,1-6H3,(H2,28,29,41)/t13-,14-,19+,21+,22+/m0/s1
• InChIKey: ISPJDUISNDXHNL-PXJXDHHWSA-N
• XLogP: 1.76
• TPSA: 152.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate (CID 158793742) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate.

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

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

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

The InChIKey is ISPJDUISNDXHNL-PXJXDHHWSA-N. The full InChI is InChI=1S/C23H34F4N3O9PS/c1-11(2)37-17(33)13(5)28-40(41,29-14(6)18(34)38-12(3)4)36-10-22(20(24)25)19(35)23(26,27)21(39-22)30-8-7-15(31)9-16(30)32/h7-8,11-14,19-21,35H,9-10H2,1-6H3,(H2,28,29,41)/t13-,14-,19+,21+,22+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate has a molecular weight of 635.57 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 158793742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).