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

C27H21Cl2N3O9 — CID 126381195

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

(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126381195) has the molecular formula C27H21Cl2N3O9 and a molecular weight of 602.38 g/mol. Its IUPAC name is (2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
• PubChem CID: 126381195
• Molecular Formula: C27H21Cl2N3O9
• Molecular Weight: 602.38 g/mol
• Exact Mass: 601.07
• IUPAC Name: (2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
• SMILES: CC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1
• InChI: InChI=1S/C27H21Cl2N3O9/c1-14(33)30-16-12-10-15(11-13-16)23(34)31-32-24(35)21(40-26(38)17-6-2-4-8-19(17)28)22(25(36)37)41-27(39)18-7-3-5-9-20(18)29/h2-13,21-22H,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/t21-,22+/m0/s1
• InChIKey: BTGZBCGMMPPGGF-FCHUYYIVSA-N
• XLogP: 3.25
• TPSA: 177.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.38
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid (CID 126381195) is (2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid.

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

The canonical SMILES for (2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1.

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

The InChIKey is BTGZBCGMMPPGGF-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H21Cl2N3O9/c1-14(33)30-16-12-10-15(11-13-16)23(34)31-32-24(35)21(40-26(38)17-6-2-4-8-19(17)28)22(25(36)37)41-27(39)18-7-3-5-9-20(18)29/h2-13,21-22H,1H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)/t21-,22+/m0/s1.

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

(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 602.38 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126381195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).