[(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C26H34N2O9 — CID 121466335

About [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121466335) has the molecular formula C26H34N2O9 and a molecular weight of 518.56 g/mol. Its IUPAC name is [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121466335
• Molecular Formula: C26H34N2O9
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.23
• IUPAC Name: [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)NC(C)C(=O)OC[C@@H](OC)[C@H](Oc2ccccc2)C(C)C)c1OCOC(C)=O
• InChI: InChI=1S/C26H34N2O9/c1-16(2)23(37-19-10-8-7-9-11-19)21(33-6)14-34-26(31)17(3)28-25(30)22-24(36-15-35-18(4)29)20(32-5)12-13-27-22/h7-13,16-17,21,23H,14-15H2,1-6H3,(H,28,30)/t17?,21-,23-/m1/s1
• InChIKey: XJQDKAHOZMJJAX-XQAYDEMESA-N
• XLogP: 2.77
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121466335) is [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)NC(C)C(=O)OC[C@@H](OC)[C@H](Oc2ccccc2)C(C)C)c1OCOC(C)=O.

What is the InChIKey of [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is XJQDKAHOZMJJAX-XQAYDEMESA-N. The full InChI is InChI=1S/C26H34N2O9/c1-16(2)23(37-19-10-8-7-9-11-19)21(33-6)14-34-26(31)17(3)28-25(30)22-24(36-15-35-18(4)29)20(32-5)12-13-27-22/h7-13,16-17,21,23H,14-15H2,1-6H3,(H,28,30)/t17?,21-,23-/m1/s1.

What are the key properties of [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 518.56 g/mol, XLogP of 2.77, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121466335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).