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

C27H26ClN3O7 — CID 68821991

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

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid (PubChem CID 68821991) has the molecular formula C27H26ClN3O7 and a molecular weight of 539.97 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid
• PubChem CID: 68821991
• Molecular Formula: C27H26ClN3O7
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.15
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid
• SMILES: CCOc1ccc(C(=O)N(N[C@@H](C)C(=O)O)C(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)cc1
• InChI: InChI=1S/C27H26ClN3O7/c1-3-38-21-10-7-18(8-11-21)25(34)31(30-16(2)27(36)37)26(35)22-12-9-19(14-23(22)28)24(33)29-15-17-5-4-6-20(32)13-17/h4-14,16,30,32H,3,15H2,1-2H3,(H,29,33)(H,36,37)/t16-/m0/s1
• InChIKey: SKBWCCIEADZJHC-INIZCTEOSA-N
• XLogP: 3.63
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(4-ethoxybenzoyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid (CID 68821991) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid is CCOc1ccc(C(=O)N(N[C@@H](C)C(=O)O)C(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)cc1.

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

The InChIKey is SKBWCCIEADZJHC-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26ClN3O7/c1-3-38-21-10-7-18(8-11-21)25(34)31(30-16(2)27(36)37)26(35)22-12-9-19(14-23(22)28)24(33)29-15-17-5-4-6-20(32)13-17/h4-14,16,30,32H,3,15H2,1-2H3,(H,29,33)(H,36,37)/t16-/m0/s1.

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

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid has a molecular weight of 539.97 g/mol, XLogP of 3.63, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68821991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).