propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate

C27H29ClF3N2O9P — CID 149233353

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 149233353) has the molecular formula C27H29ClF3N2O9P and a molecular weight of 648.96 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 149233353
• Molecular Formula: C27H29ClF3N2O9P
• Molecular Weight: 648.96 g/mol
• Exact Mass: 648.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(Cl)C(=O)CC2=O)[C@@H](F)[C@@H]1O)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C27H29ClF3N2O9P/c1-14(2)40-25(37)15(3)32-43(38,42-18-9-8-16-6-4-5-7-17(16)10-18)39-13-27(26(30)31)23(36)22(29)24(41-27)33-12-19(28)20(34)11-21(33)35/h4-10,12,14-15,22-24,26,36H,11,13H2,1-3H3,(H,32,38)/t15-,22-,23-,24+,27+,43?/m0/s1
• InChIKey: XKSWLTUVTFHLIW-IXXZRKBMSA-N
• XLogP: 4.21
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.96
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 149233353) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(Cl)C(=O)CC2=O)[C@@H](F)[C@@H]1O)Oc1ccc2ccccc2c1.

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

The InChIKey is XKSWLTUVTFHLIW-IXXZRKBMSA-N. The full InChI is InChI=1S/C27H29ClF3N2O9P/c1-14(2)40-25(37)15(3)32-43(38,42-18-9-8-16-6-4-5-7-17(16)10-18)39-13-27(26(30)31)23(36)22(29)24(41-27)33-12-19(28)20(34)11-21(33)35/h4-10,12,14-15,22-24,26,36H,11,13H2,1-3H3,(H,32,38)/t15-,22-,23-,24+,27+,43?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 648.96 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 149233353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).