3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid

C29H34N2O6 — CID 155731100

About 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid

3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid (PubChem CID 155731100) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid
• PubChem CID: 155731100
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)O)c3)cc2CN(C)C(C)(C)CO)ccn1
• InChI: InChI=1S/C29H34N2O6/c1-19(27(33)34)13-20-7-6-8-24(14-20)37-28(35)22-9-10-25(21-11-12-30-26(16-21)36-5)23(15-22)17-31(4)29(2,3)18-32/h6-12,14-16,19,32H,13,17-18H2,1-5H3,(H,33,34)
• InChIKey: VMQNABOQENLSHV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid (CID 155731100) is 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)O)c3)cc2CN(C)C(C)(C)CO)ccn1.

What is the InChIKey of 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid?

The InChIKey is VMQNABOQENLSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-19(27(33)34)13-20-7-6-8-24(14-20)37-28(35)22-9-10-25(21-11-12-30-26(16-21)36-5)23(15-22)17-31(4)29(2,3)18-32/h6-12,14-16,19,32H,13,17-18H2,1-5H3,(H,33,34).

What are the key properties of 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid?

3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid has a molecular weight of 506.60 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155731100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).