[(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C27H37FN2O8 — CID 146589889

About [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 146589889) has the molecular formula C27H37FN2O8 and a molecular weight of 536.60 g/mol. Its IUPAC name is [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 146589889
• Molecular Formula: C27H37FN2O8
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: CCC(CC)[C@@H](Oc1cccc(F)c1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)O
• InChI: InChI=1S/C27H37FN2O8/c1-7-19(8-2)24(38-21-11-9-10-20(28)14-21)17(4)37-27(33)16(3)30-26(32)23-25(36-15-35-18(5)31)22(34-6)12-13-29-23/h9-14,16-19,24,31H,7-8,15H2,1-6H3,(H,30,32)/t16-,17-,18?,24-/m0/s1
• InChIKey: IVBYSCCEWMMELU-FHLXLQJYSA-N
• XLogP: 3.85
• TPSA: 125.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 146589889) is [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is CCC(CC)[C@@H](Oc1cccc(F)c1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)O.

What is the InChIKey of [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is IVBYSCCEWMMELU-FHLXLQJYSA-N. The full InChI is InChI=1S/C27H37FN2O8/c1-7-19(8-2)24(38-21-11-9-10-20(28)14-21)17(4)37-27(33)16(3)30-26(32)23-25(36-15-35-18(5)31)22(34-6)12-13-29-23/h9-14,16-19,24,31H,7-8,15H2,1-6H3,(H,30,32)/t16-,17-,18?,24-/m0/s1.

What are the key properties of [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 536.60 g/mol, XLogP of 3.85, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-ethyl-3-(3-fluorophenoxy)hexan-2-yl] (2S)-2-[[3-(1-hydroxyethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 146589889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).