propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate

C29H35FN3O9P — CID 147936160

About propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 147936160) has the molecular formula C29H35FN3O9P and a molecular weight of 619.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 147936160
• Molecular Formula: C29H35FN3O9P
• Molecular Weight: 619.58 g/mol
• Exact Mass: 619.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate
• SMILES: Cc1cc(-c2ccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OCC3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](C)[C@@H]3O)cc2)ccc1F
• InChI: InChI=1S/C29H35FN3O9P/c1-16(2)40-28(36)19(5)32-43(38,42-22-9-6-20(7-10-22)21-8-11-23(30)17(3)14-21)39-15-24-26(35)18(4)27(41-24)33-13-12-25(34)31-29(33)37/h6-14,16,18-19,24,26-27,35H,15H2,1-5H3,(H,32,38)(H,31,34,37)/t18-,19-,24?,26-,27+,43?/m0/s1
• InChIKey: IKVJROCRNSKOOJ-PUMWNDTKSA-N
• XLogP: 3.68
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate (CID 147936160) is propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate is Cc1cc(-c2ccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OCC3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](C)[C@@H]3O)cc2)ccc1F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is IKVJROCRNSKOOJ-PUMWNDTKSA-N. The full InChI is InChI=1S/C29H35FN3O9P/c1-16(2)40-28(36)19(5)32-43(38,42-22-9-6-20(7-10-22)21-8-11-23(30)17(3)14-21)39-15-24-26(35)18(4)27(41-24)33-13-12-25(34)31-29(33)37/h6-14,16,18-19,24,26-27,35H,15H2,1-5H3,(H,32,38)(H,31,34,37)/t18-,19-,24?,26-,27+,43?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 619.58 g/mol, XLogP of 3.68, 11 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-[[[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(4-fluoro-3-methylphenyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 147936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).