2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid

C31H28N2O4 — CID 72557481

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 72557481) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
• PubChem CID: 72557481
• Molecular Formula: C31H28N2O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.20
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
• SMILES: Cc1ccccc1-c1ccc(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1
• InChI: InChI=1S/C31H28N2O4/c1-20-9-3-4-10-22(20)28-16-15-21(18-32-28)17-31(2,29(34)35)33-30(36)37-19-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h3-16,18,27H,17,19H2,1-2H3,(H,33,36)(H,34,35)
• InChIKey: DRAZCONHRMNVLE-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid (CID 72557481) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid.

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

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid is Cc1ccccc1-c1ccc(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1.

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

The InChIKey is DRAZCONHRMNVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-20-9-3-4-10-22(20)28-16-15-21(18-32-28)17-31(2,29(34)35)33-30(36)37-19-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h3-16,18,27H,17,19H2,1-2H3,(H,33,36)(H,34,35).

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 492.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 72557481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).