(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid

C25H20ClF2N3O6 — CID 68821960

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid (PubChem CID 68821960) has the molecular formula C25H20ClF2N3O6 and a molecular weight of 531.90 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid
• PubChem CID: 68821960
• Molecular Formula: C25H20ClF2N3O6
• Molecular Weight: 531.90 g/mol
• Exact Mass: 531.10
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid
• SMILES: C[C@H](NN(C(=O)c1cc(F)cc(F)c1)C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
• InChI: InChI=1S/C25H20ClF2N3O6/c1-13(25(36)37)30-31(23(34)16-8-17(27)11-18(28)9-16)24(35)20-6-5-15(10-21(20)26)22(33)29-12-14-3-2-4-19(32)7-14/h2-11,13,30,32H,12H2,1H3,(H,29,33)(H,36,37)/t13-/m0/s1
• InChIKey: RIFYVOZDPQLIPC-ZDUSSCGKSA-N
• XLogP: 3.51
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.90
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid (CID 68821960) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1cc(F)cc(F)c1)C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O.

What is the InChIKey of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid?

The InChIKey is RIFYVOZDPQLIPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H20ClF2N3O6/c1-13(25(36)37)30-31(23(34)16-8-17(27)11-18(28)9-16)24(35)20-6-5-15(10-21(20)26)22(33)29-12-14-3-2-4-19(32)7-14/h2-11,13,30,32H,12H2,1H3,(H,29,33)(H,36,37)/t13-/m0/s1.

What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid?

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid has a molecular weight of 531.90 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68821960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).