[(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C25H28Cl2N2O8 — CID 121466025

About [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121466025) has the molecular formula C25H28Cl2N2O8 and a molecular weight of 555.41 g/mol. Its IUPAC name is [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121466025
• Molecular Formula: C25H28Cl2N2O8
• Molecular Weight: 555.41 g/mol
• Exact Mass: 554.12
• IUPAC Name: [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: C=CC[C@@H](Oc1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)=O
• InChI: InChI=1S/C25H28Cl2N2O8/c1-6-7-19(37-20-9-8-17(26)12-18(20)27)15(3)36-25(32)14(2)29-24(31)22-23(35-13-34-16(4)30)21(33-5)10-11-28-22/h6,8-12,14-15,19H,1,7,13H2,2-5H3,(H,29,31)/t14-,15-,19+/m0/s1
• InChIKey: WPANOVYUYQDJJM-YZVOILCLSA-N
• XLogP: 4.37
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121466025) is [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is C=CC[C@@H](Oc1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)=O.

What is the InChIKey of [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is WPANOVYUYQDJJM-YZVOILCLSA-N. The full InChI is InChI=1S/C25H28Cl2N2O8/c1-6-7-19(37-20-9-8-17(26)12-18(20)27)15(3)36-25(32)14(2)29-24(31)22-23(35-13-34-16(4)30)21(33-5)10-11-28-22/h6,8-12,14-15,19H,1,7,13H2,2-5H3,(H,29,31)/t14-,15-,19+/m0/s1.

What are the key properties of [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 555.41 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(2,4-dichlorophenoxy)hex-5-en-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121466025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).