(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid

C29H20Cl2N2O8 — CID 126385689

About (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid

(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid (PubChem CID 126385689) has the molecular formula C29H20Cl2N2O8 and a molecular weight of 595.39 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
• PubChem CID: 126385689
• Molecular Formula: C29H20Cl2N2O8
• Molecular Weight: 595.39 g/mol
• Exact Mass: 594.06
• IUPAC Name: (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
• SMILES: O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1cccc2ccccc12)c1ccccc1Cl
• InChI: InChI=1S/C29H20Cl2N2O8/c30-21-14-5-3-11-19(21)28(38)40-23(24(27(36)37)41-29(39)20-12-4-6-15-22(20)31)26(35)33-32-25(34)18-13-7-9-16-8-1-2-10-17(16)18/h1-15,23-24H,(H,32,34)(H,33,35)(H,36,37)/t23-,24-/m1/s1
• InChIKey: FBYSDTMOOCNDLK-DNQXCXABSA-N
• XLogP: 4.44
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.39
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid?

The IUPAC name of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid (CID 126385689) is (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid.

What is the SMILES notation for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid?

The canonical SMILES for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid is O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1cccc2ccccc12)c1ccccc1Cl.

What is the InChIKey of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid?

The InChIKey is FBYSDTMOOCNDLK-DNQXCXABSA-N. The full InChI is InChI=1S/C29H20Cl2N2O8/c30-21-14-5-3-11-19(21)28(38)40-23(24(27(36)37)41-29(39)20-12-4-6-15-22(20)31)26(35)33-32-25(34)18-13-7-9-16-8-1-2-10-17(16)18/h1-15,23-24H,(H,32,34)(H,33,35)(H,36,37)/t23-,24-/m1/s1.

What are the key properties of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid?

(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid has a molecular weight of 595.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126385689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).