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

C27H26ClN3O6 — CID 68821609

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

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid (PubChem CID 68821609) has the molecular formula C27H26ClN3O6 and a molecular weight of 523.97 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid
• PubChem CID: 68821609
• Molecular Formula: C27H26ClN3O6
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.15
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid
• SMILES: Cc1cc(C)cc(C(=O)N(N[C@@H](C)C(=O)O)C(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)c1
• InChI: InChI=1S/C27H26ClN3O6/c1-15-9-16(2)11-20(10-15)25(34)31(30-17(3)27(36)37)26(35)22-8-7-19(13-23(22)28)24(33)29-14-18-5-4-6-21(32)12-18/h4-13,17,30,32H,14H2,1-3H3,(H,29,33)(H,36,37)/t17-/m0/s1
• InChIKey: DWAVIOOLJSEXJW-KRWDZBQOSA-N
• XLogP: 3.85
• 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	523.97
LogP ≤ 5	3.85
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-dimethylbenzoyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid (CID 68821609) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid is Cc1cc(C)cc(C(=O)N(N[C@@H](C)C(=O)O)C(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)c1.

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

The InChIKey is DWAVIOOLJSEXJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26ClN3O6/c1-15-9-16(2)11-20(10-15)25(34)31(30-17(3)27(36)37)26(35)22-8-7-19(13-23(22)28)24(33)29-14-18-5-4-6-21(32)12-18/h4-13,17,30,32H,14H2,1-3H3,(H,29,33)(H,36,37)/t17-/m0/s1.

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

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid has a molecular weight of 523.97 g/mol, XLogP of 3.85, 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-dimethylbenzoyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68821609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).