[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H36FN2O10P — CID 161197480

About [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161197480) has the molecular formula C31H36FN2O10P and a molecular weight of 646.61 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 161197480
• Molecular Formula: C31H36FN2O10P
• Molecular Weight: 646.61 g/mol
• Exact Mass: 646.21
• IUPAC Name: [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1C)Oc1ccccc1)C(=O)O[C@@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H36FN2O10P/c1-20-26(43-30(31(20,4)32)34-16-15-24(35)17-27(34)36)19-41-45(39,44-25-13-9-6-10-14-25)33-21(2)28(37)42-22(3)29(38)40-18-23-11-7-5-8-12-23/h5-16,20-22,26,30H,17-19H2,1-4H3,(H,33,39)/t20-,21+,22+,26-,30-,31-,45?/m1/s1
• InChIKey: QQRPQSNSQYEQAN-REBQFZPVSA-N
• XLogP: 4.25
• TPSA: 146.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
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 [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 161197480) is [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1C)Oc1ccccc1)C(=O)O[C@@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QQRPQSNSQYEQAN-REBQFZPVSA-N. The full InChI is InChI=1S/C31H36FN2O10P/c1-20-26(43-30(31(20,4)32)34-16-15-24(35)17-27(34)36)19-41-45(39,44-25-13-9-6-10-14-25)33-21(2)28(37)42-22(3)29(38)40-18-23-11-7-5-8-12-23/h5-16,20-22,26,30H,17-19H2,1-4H3,(H,33,39)/t20-,21+,22+,26-,30-,31-,45?/m1/s1.

What are the key properties of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 646.61 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161197480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).