2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid

C32H26N4O6 — CID 170882697

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid (PubChem CID 170882697) has the molecular formula C32H26N4O6 and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid
• PubChem CID: 170882697
• Molecular Formula: C32H26N4O6
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid
• SMILES: Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)n2c1
• InChI: InChI=1S/C32H26N4O6/c1-19-13-14-29-34-30(20-7-6-8-21(15-20)36(40)41)28(35(29)17-19)16-27(31(37)38)33-32(39)42-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-15,17,26-27H,16,18H2,1H3,(H,33,39)(H,37,38)
• InChIKey: JXXKOEXOMGGYIH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid (CID 170882697) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid is Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)n2c1.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid?

The InChIKey is JXXKOEXOMGGYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O6/c1-19-13-14-29-34-30(20-7-6-8-21(15-20)36(40)41)28(35(29)17-19)16-27(31(37)38)33-32(39)42-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-15,17,26-27H,16,18H2,1H3,(H,33,39)(H,37,38).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid has a molecular weight of 562.58 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 170882697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).