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

C23H35F3N3O10P — CID 148530546

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 148530546) has the molecular formula C23H35F3N3O10P and a molecular weight of 601.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 148530546
• Molecular Formula: C23H35F3N3O10P
• Molecular Weight: 601.51 g/mol
• Exact Mass: 601.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](N2C=CC(=O)CC2=O)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C23H35F3N3O10P/c1-11(2)37-20(33)13(5)27-40(35,28-14(6)21(34)38-12(3)4)36-10-23(22(25)26)18(32)17(24)19(39-23)29-8-7-15(30)9-16(29)31/h7-8,11-14,17-19,22,32H,9-10H2,1-6H3,(H2,27,28,35)/t13-,14-,17-,18-,19+,23+/m0/s1
• InChIKey: MQEULEHYCATWKP-DCHSTYKBSA-N
• XLogP: 1.34
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	1.34
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,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 148530546) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

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

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

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

The InChIKey is MQEULEHYCATWKP-DCHSTYKBSA-N. The full InChI is InChI=1S/C23H35F3N3O10P/c1-11(2)37-20(33)13(5)27-40(35,28-14(6)21(34)38-12(3)4)36-10-23(22(25)26)18(32)17(24)19(39-23)29-8-7-15(30)9-16(29)31/h7-8,11-14,17-19,22,32H,9-10H2,1-6H3,(H2,27,28,35)/t13-,14-,17-,18-,19+,23+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 601.51 g/mol, XLogP of 1.34, 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,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 148530546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).