propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H29FN3O7P — CID 174102439

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174102439) has the molecular formula C20H29FN3O7P and a molecular weight of 473.44 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174102439
• Molecular Formula: C20H29FN3O7P
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C[C@]1(F)[C@H](N=CN)O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C20H29FN3O7P/c1-5-20(21)17(25)16(30-19(20)23-12-22)11-28-32(27,31-15-9-7-6-8-10-15)24-14(4)18(26)29-13(2)3/h5-10,12-14,16-17,19,25H,1,11H2,2-4H3,(H2,22,23)(H,24,27)/t14-,16+,17+,19+,20+,32-/m0/s1
• InChIKey: ZUVVHORFDHYUPE-URBWWBGZSA-N
• XLogP: 2.09
• TPSA: 141.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 174102439) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C[C@]1(F)[C@H](N=CN)O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZUVVHORFDHYUPE-URBWWBGZSA-N. The full InChI is InChI=1S/C20H29FN3O7P/c1-5-20(21)17(25)16(30-19(20)23-12-22)11-28-32(27,31-15-9-7-6-8-10-15)24-14(4)18(26)29-13(2)3/h5-10,12-14,16-17,19,25H,1,11H2,2-4H3,(H2,22,23)(H,24,27)/t14-,16+,17+,19+,20+,32-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 473.44 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174102439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).