3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H19BrN2O7 — CID 170882241

About 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882241) has the molecular formula C24H19BrN2O7 and a molecular weight of 527.33 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882241
• Molecular Formula: C24H19BrN2O7
• Molecular Weight: 527.33 g/mol
• Exact Mass: 526.04
• IUPAC Name: 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(NC(Cc1cc(Br)cc([N+](=O)[O-])c1O)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C24H19BrN2O7/c25-14-9-13(22(28)21(11-14)27(32)33)10-20(23(29)30)26-24(31)34-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-9,11,19-20,28H,10,12H2,(H,26,31)(H,29,30)
• InChIKey: OKRZUKAEHGTISV-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 139.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882241) is 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(Br)cc([N+](=O)[O-])c1O)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is OKRZUKAEHGTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O7/c25-14-9-13(22(28)21(11-14)27(32)33)10-20(23(29)30)26-24(31)34-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-9,11,19-20,28H,10,12H2,(H,26,31)(H,29,30).

What are the key properties of 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 527.33 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).