3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C32H30N2O5 — CID 67243849

About 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 67243849) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 67243849
• Molecular Formula: C32H30N2O5
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22
• IUPAC Name: 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCc1cc(OC)ccc1-c1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1
• InChI: InChI=1S/C32H30N2O5/c1-3-21-17-22(38-2)13-14-23(21)29-15-12-20(18-33-29)16-30(31(35)36)34-32(37)39-19-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,17-18,28,30H,3,16,19H2,1-2H3,(H,34,37)(H,35,36)
• InChIKey: ZMSQLMCTIQXCDJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 67243849) is 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCc1cc(OC)ccc1-c1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1.

What is the InChIKey of 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is ZMSQLMCTIQXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-3-21-17-22(38-2)13-14-23(21)29-15-12-20(18-33-29)16-30(31(35)36)34-32(37)39-19-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,17-18,28,30H,3,16,19H2,1-2H3,(H,34,37)(H,35,36).

What are the key properties of 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 522.60 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67243849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).