3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C21H20BrClF3N5O7 — CID 162319975

About 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162319975) has the molecular formula C21H20BrClF3N5O7 and a molecular weight of 626.77 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 162319975
• Molecular Formula: C21H20BrClF3N5O7
• Molecular Weight: 626.77 g/mol
• Exact Mass: 625.02
• IUPAC Name: 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NN/C=N/c1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Br)c2O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H19BrClN5O5.C2HF3O2/c20-14-6-11(21)5-13(18(14)30)15(7-17(28)29)26-16(27)8-23-19(31)10-2-1-3-12(4-10)24-9-25-22;3-2(4,5)1(6)7/h1-6,9,15,30H,7-8,22H2,(H,23,31)(H,24,25)(H,26,27)(H,28,29);(H,6,7)
• InChIKey: PNQJDOYPOKLGIY-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 162319975) is 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is NN/C=N/c1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Br)c2O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PNQJDOYPOKLGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN5O5.C2HF3O2/c20-14-6-11(21)5-13(18(14)30)15(7-17(28)29)26-16(27)8-23-19(31)10-2-1-3-12(4-10)24-9-25-22;3-2(4,5)1(6)7/h1-6,9,15,30H,7-8,22H2,(H,23,31)(H,24,25)(H,26,27)(H,28,29);(H,6,7).

What are the key properties of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 626.77 g/mol, XLogP of 2.63, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162319975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).