(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

C36H31N3O13 — CID 126387745

About (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (PubChem CID 126387745) has the molecular formula C36H31N3O13 and a molecular weight of 713.65 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
• PubChem CID: 126387745
• Molecular Formula: C36H31N3O13
• Molecular Weight: 713.65 g/mol
• Exact Mass: 713.19
• IUPAC Name: (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
• SMILES: COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)ccc1OC(C)=O
• InChI: InChI=1S/C36H31N3O13/c1-20(40)49-27-16-10-22(18-29(27)47-3)35(45)51-31(33(42)37-24-12-14-26(15-13-24)39-38-25-8-6-5-7-9-25)32(34(43)44)52-36(46)23-11-17-28(50-21(2)41)30(19-23)48-4/h5-19,31-32H,1-4H3,(H,37,42)(H,43,44)/b39-38+/t31-,32+/m1/s1
• InChIKey: UXKKNPKVNRZHBI-YNODHNPASA-N
• XLogP: 5.44
• TPSA: 214.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?

The IUPAC name of (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (CID 126387745) is (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

What is the SMILES notation for (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?

The canonical SMILES for (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)ccc1OC(C)=O.

What is the InChIKey of (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?

The InChIKey is UXKKNPKVNRZHBI-YNODHNPASA-N. The full InChI is InChI=1S/C36H31N3O13/c1-20(40)49-27-16-10-22(18-29(27)47-3)35(45)51-31(33(42)37-24-12-14-26(15-13-24)39-38-25-8-6-5-7-9-25)32(34(43)44)52-36(46)23-11-17-28(50-21(2)41)30(19-23)48-4/h5-19,31-32H,1-4H3,(H,37,42)(H,43,44)/b39-38+/t31-,32+/m1/s1.

What are the key properties of (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?

(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid has a molecular weight of 713.65 g/mol, XLogP of 5.44, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is sourced from PubChem (CID 126387745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).