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

C23H35ClF2N3O11P — CID 149241253

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 149241253) has the molecular formula C23H35ClF2N3O11P and a molecular weight of 633.97 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-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,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 149241253
• Molecular Formula: C23H35ClF2N3O11P
• Molecular Weight: 633.97 g/mol
• Exact Mass: 633.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-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=C(Cl)C(=O)CC2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H35ClF2N3O11P/c1-10(2)38-20(34)12(5)27-41(36,28-13(6)21(35)39-11(3)4)37-9-23(22(25)26)18(33)17(32)19(40-23)29-8-14(24)15(30)7-16(29)31/h8,10-13,17-19,22,32-33H,7,9H2,1-6H3,(H2,27,28,36)/t12-,13-,17+,18-,19+,23+/m0/s1
• InChIKey: XMFOGPIKMGEAIX-FSMRRNFLSA-N
• XLogP: 0.93
• TPSA: 190.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.97
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-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,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 149241253) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-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,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-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,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-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=C(Cl)C(=O)CC2=O)[C@H](O)[C@@H]1O.

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

The InChIKey is XMFOGPIKMGEAIX-FSMRRNFLSA-N. The full InChI is InChI=1S/C23H35ClF2N3O11P/c1-10(2)38-20(34)12(5)27-41(36,28-13(6)21(35)39-11(3)4)37-9-23(22(25)26)18(33)17(32)19(40-23)29-8-14(24)15(30)7-16(29)31/h8,10-13,17-19,22,32-33H,7,9H2,1-6H3,(H2,27,28,36)/t12-,13-,17+,18-,19+,23+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 633.97 g/mol, XLogP of 0.93, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 149241253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).