propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C19H29FNO6P — CID 90380623

About propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90380623) has the molecular formula C19H29FNO6P and a molecular weight of 417.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90380623
• Molecular Formula: C19H29FNO6P
• Molecular Weight: 417.41 g/mol
• Exact Mass: 417.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C[C@@](C)(F)[C@H](C)O1)Oc1ccccc1
• InChI: InChI=1S/C19H29FNO6P/c1-13(2)25-18(22)14(3)21-28(23,27-16-9-7-6-8-10-16)24-12-17-11-19(5,20)15(4)26-17/h6-10,13-15,17H,11-12H2,1-5H3,(H,21,23)/t14-,15-,17-,19+,28+/m0/s1
• InChIKey: XWSIBEXUHNNOIH-PXPKRVAWSA-N
• XLogP: 4.03
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.41
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90380623) is propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C[C@@](C)(F)[C@H](C)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XWSIBEXUHNNOIH-PXPKRVAWSA-N. The full InChI is InChI=1S/C19H29FNO6P/c1-13(2)25-18(22)14(3)21-28(23,27-16-9-7-6-8-10-16)24-12-17-11-19(5,20)15(4)26-17/h6-10,13-15,17H,11-12H2,1-5H3,(H,21,23)/t14-,15-,17-,19+,28+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 417.41 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90380623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).