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

C32H27N3O9 — CID 126383571

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

(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (PubChem CID 126383571) has the molecular formula C32H27N3O9 and a molecular weight of 597.58 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
• PubChem CID: 126383571
• Molecular Formula: C32H27N3O9
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.17
• IUPAC Name: (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
• SMILES: COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1
• InChI: InChI=1S/C32H27N3O9/c1-41-25-12-6-8-20(18-25)31(39)43-27(28(30(37)38)44-32(40)21-9-7-13-26(19-21)42-2)29(36)33-22-14-16-24(17-15-22)35-34-23-10-4-3-5-11-23/h3-19,27-28H,1-2H3,(H,33,36)(H,37,38)/b35-34+/t27-,28+/m1/s1
• InChIKey: UAMHNKJAHRBDCK-GOGBUHCNSA-N
• XLogP: 5.59
• TPSA: 162.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (CID 126383571) is (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

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

The canonical SMILES for (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1.

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

The InChIKey is UAMHNKJAHRBDCK-GOGBUHCNSA-N. The full InChI is InChI=1S/C32H27N3O9/c1-41-25-12-6-8-20(18-25)31(39)43-27(28(30(37)38)44-32(40)21-9-7-13-26(19-21)42-2)29(36)33-22-14-16-24(17-15-22)35-34-23-10-4-3-5-11-23/h3-19,27-28H,1-2H3,(H,33,36)(H,37,38)/b35-34+/t27-,28+/m1/s1.

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

(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid has a molecular weight of 597.58 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is sourced from PubChem (CID 126383571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).