2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid

C30H24N2O8S — CID 102222782

About 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid

2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 102222782) has the molecular formula C30H24N2O8S and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 102222782
• Molecular Formula: C30H24N2O8S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.13
• IUPAC Name: 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid
• SMILES: COc1ccc(C(=O)OC(=O)[C@H](Cc2nc(C(=O)O)cs2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C30H24N2O8S/c1-38-18-12-10-17(11-13-18)28(35)40-29(36)24(14-26-31-25(16-41-26)27(33)34)32-30(37)39-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23-24H,14-15H2,1H3,(H,32,37)(H,33,34)/t24-/m0/s1
• InChIKey: ZHZVAPFRTCDQQK-DEOSSOPVSA-N
• XLogP: 4.68
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid (CID 102222782) is 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(C(=O)OC(=O)[C@H](Cc2nc(C(=O)O)cs2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZHZVAPFRTCDQQK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H24N2O8S/c1-38-18-12-10-17(11-13-18)28(35)40-29(36)24(14-26-31-25(16-41-26)27(33)34)32-30(37)39-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23-24H,14-15H2,1H3,(H,32,37)(H,33,34)/t24-/m0/s1.

What are the key properties of 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid?

2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 572.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 102222782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).