2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid

C25H28N2O4 — CID 126586280

About 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid

2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid (PubChem CID 126586280) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 126586280
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1c(CO)cc(-c2ccc(NCc3cccc(C)c3)nc2)cc1C(C)(C)C(=O)O
• InChI: InChI=1S/C25H28N2O4/c1-16-6-5-7-17(10-16)13-26-22-9-8-18(14-27-22)19-11-20(15-28)23(31-4)21(12-19)25(2,3)24(29)30/h5-12,14,28H,13,15H2,1-4H3,(H,26,27)(H,29,30)
• InChIKey: ODRKFMAXTOTONN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid (CID 126586280) is 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid is COc1c(CO)cc(-c2ccc(NCc3cccc(C)c3)nc2)cc1C(C)(C)C(=O)O.

What is the InChIKey of 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The InChIKey is ODRKFMAXTOTONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-6-5-7-17(10-16)13-26-22-9-8-18(14-27-22)19-11-20(15-28)23(31-4)21(12-19)25(2,3)24(29)30/h5-12,14,28H,13,15H2,1-4H3,(H,26,27)(H,29,30).

What are the key properties of 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 126586280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).