3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C26H35NO8 — CID 146217483

About 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 146217483) has the molecular formula C26H35NO8 and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 146217483
• Molecular Formula: C26H35NO8
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.24
• IUPAC Name: 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc2)c(OC)c1
• InChI: InChI=1S/C26H35NO8/c1-26(2,3)35-25(30)27-20(24(28)29)13-17-7-9-19(10-8-17)23-21(32-5)14-18(15-22(23)33-6)16-34-12-11-31-4/h7-10,14-15,20H,11-13,16H2,1-6H3,(H,27,30)(H,28,29)
• InChIKey: JWAYHIMJQHSKCW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 146217483) is 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc2)c(OC)c1.

What is the InChIKey of 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is JWAYHIMJQHSKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO8/c1-26(2,3)35-25(30)27-20(24(28)29)13-17-7-9-19(10-8-17)23-21(32-5)14-18(15-22(23)33-6)16-34-12-11-31-4/h7-10,14-15,20H,11-13,16H2,1-6H3,(H,27,30)(H,28,29).

What are the key properties of 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 489.57 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146217483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).