3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C29H32N2O4 — CID 121417074

About 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121417074) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 121417074
• Molecular Formula: C29H32N2O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.24
• IUPAC Name: 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: COc1cncc(-c2ccc([C@H](C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)c1
• InChI: InChI=1S/C29H32N2O4/c1-19-20(14-15-27(32)33)8-5-9-26(19)31-29(34)28(22-6-3-4-7-22)23-12-10-21(11-13-23)24-16-25(35-2)18-30-17-24/h5,8-13,16-18,22,28H,3-4,6-7,14-15H2,1-2H3,(H,31,34)(H,32,33)/t28-/m1/s1
• InChIKey: OYQZHTOHAMOKKQ-MUUNZHRXSA-N
• XLogP: 6.00
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121417074) is 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is COc1cncc(-c2ccc([C@H](C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)c1.

What is the InChIKey of 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The InChIKey is OYQZHTOHAMOKKQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-19-20(14-15-27(32)33)8-5-9-26(19)31-29(34)28(22-6-3-4-7-22)23-12-10-21(11-13-23)24-16-25(35-2)18-30-17-24/h5,8-13,16-18,22,28H,3-4,6-7,14-15H2,1-2H3,(H,31,34)(H,32,33)/t28-/m1/s1.

What are the key properties of 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 472.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121417074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).