2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid

C33H29N3O5 — CID 170882421

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid (PubChem CID 170882421) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid
• PubChem CID: 170882421
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid
• SMILES: COc1ccc(-c2nc3cc(C)ccn3c2CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C33H29N3O5/c1-20-15-16-36-29(31(35-30(36)17-20)21-11-13-22(40-2)14-12-21)18-28(32(37)38)34-33(39)41-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-17,27-28H,18-19H2,1-2H3,(H,34,39)(H,37,38)
• InChIKey: ARSPDBPRBZVDKV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid (CID 170882421) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid is COc1ccc(-c2nc3cc(C)ccn3c2CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid?

The InChIKey is ARSPDBPRBZVDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-20-15-16-36-29(31(35-30(36)17-20)21-11-13-22(40-2)14-12-21)18-28(32(37)38)34-33(39)41-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-17,27-28H,18-19H2,1-2H3,(H,34,39)(H,37,38).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid has a molecular weight of 547.61 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 170882421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).