benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate

C28H39NO8 — CID 170258051

About benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate

benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate (PubChem CID 170258051) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate
• PubChem CID: 170258051
• Molecular Formula: C28H39NO8
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.27
• IUPAC Name: benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate
• SMILES: CCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H39NO8/c1-2-13-33-15-17-35-19-20-36-18-16-34-14-12-27(31)29-26(21-23-8-10-25(30)11-9-23)28(32)37-22-24-6-4-3-5-7-24/h3-11,26,30H,2,12-22H2,1H3,(H,29,31)/t26-/m0/s1
• InChIKey: DWKLDXOPBNPKSQ-SANMLTNESA-N
• XLogP: 3.03
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate?

The IUPAC name of benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate (CID 170258051) is benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate is CCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate?

The InChIKey is DWKLDXOPBNPKSQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H39NO8/c1-2-13-33-15-17-35-19-20-36-18-16-34-14-12-27(31)29-26(21-23-8-10-25(30)11-9-23)28(32)37-22-24-6-4-3-5-7-24/h3-11,26,30H,2,12-22H2,1H3,(H,29,31)/t26-/m0/s1.

What are the key properties of benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate?

benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate has a molecular weight of 517.62 g/mol, XLogP of 3.03, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate is sourced from PubChem (CID 170258051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).