(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid

C25H17Cl2N3O10 — CID 126386167

About (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid

(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid (PubChem CID 126386167) has the molecular formula C25H17Cl2N3O10 and a molecular weight of 590.33 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid
• PubChem CID: 126386167
• Molecular Formula: C25H17Cl2N3O10
• Molecular Weight: 590.33 g/mol
• Exact Mass: 589.03
• IUPAC Name: (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid
• SMILES: O=C(NNC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H17Cl2N3O10/c26-17-7-3-1-5-15(17)24(35)39-19(20(23(33)34)40-25(36)16-6-2-4-8-18(16)27)22(32)29-28-21(31)13-9-11-14(12-10-13)30(37)38/h1-12,19-20H,(H,28,31)(H,29,32)(H,33,34)/t19-,20+/m1/s1
• InChIKey: HGIUVZDNWPLNGS-UXHICEINSA-N
• XLogP: 3.20
• TPSA: 191.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.33
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid?

The IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid (CID 126386167) is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid.

What is the SMILES notation for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid?

The canonical SMILES for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid is O=C(NNC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid?

The InChIKey is HGIUVZDNWPLNGS-UXHICEINSA-N. The full InChI is InChI=1S/C25H17Cl2N3O10/c26-17-7-3-1-5-15(17)24(35)39-19(20(23(33)34)40-25(36)16-6-2-4-8-18(16)27)22(32)29-28-21(31)13-9-11-14(12-10-13)30(37)38/h1-12,19-20H,(H,28,31)(H,29,32)(H,33,34)/t19-,20+/m1/s1.

What are the key properties of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid?

(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid has a molecular weight of 590.33 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126386167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).