3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H24N4O6 — CID 170881163

About 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881163) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170881163
• Molecular Formula: C22H24N4O6
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.17
• IUPAC Name: 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: Cc1ccn2c(CC(NC(=O)OC(C)(C)C)C(=O)O)c(-c3cccc([N+](=O)[O-])c3)nc2c1
• InChI: InChI=1S/C22H24N4O6/c1-13-8-9-25-17(12-16(20(27)28)23-21(29)32-22(2,3)4)19(24-18(25)10-13)14-6-5-7-15(11-14)26(30)31/h5-11,16H,12H2,1-4H3,(H,23,29)(H,27,28)
• InChIKey: UDSPZUUZGHARHF-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	3.74
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 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881163) is 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccn2c(CC(NC(=O)OC(C)(C)C)C(=O)O)c(-c3cccc([N+](=O)[O-])c3)nc2c1.

What is the InChIKey of 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is UDSPZUUZGHARHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-13-8-9-25-17(12-16(20(27)28)23-21(29)32-22(2,3)4)19(24-18(25)10-13)14-6-5-7-15(11-14)26(30)31/h5-11,16H,12H2,1-4H3,(H,23,29)(H,27,28).

What are the key properties of 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 440.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).