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

C31H26N2O8 — CID 126386062

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

(2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid (PubChem CID 126386062) has the molecular formula C31H26N2O8 and a molecular weight of 554.56 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
• PubChem CID: 126386062
• Molecular Formula: C31H26N2O8
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.17
• IUPAC Name: (2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
• SMILES: Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)NNC(=O)c2cccc3ccccc23)c1
• InChI: InChI=1S/C31H26N2O8/c1-18-8-5-12-21(16-18)30(38)40-25(26(29(36)37)41-31(39)22-13-6-9-19(2)17-22)28(35)33-32-27(34)24-15-7-11-20-10-3-4-14-23(20)24/h3-17,25-26H,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t25-,26+/m1/s1
• InChIKey: HDNOIMYGUKQIEC-FTJBHMTQSA-N
• XLogP: 3.75
• 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	554.56
LogP ≤ 5	3.75
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 (2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid?

The IUPAC name of (2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid (CID 126386062) is (2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid.

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

The canonical SMILES for (2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid is Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)NNC(=O)c2cccc3ccccc23)c1.

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

The InChIKey is HDNOIMYGUKQIEC-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H26N2O8/c1-18-8-5-12-21(16-18)30(38)40-25(26(29(36)37)41-31(39)22-13-6-9-19(2)17-22)28(35)33-32-27(34)24-15-7-11-20-10-3-4-14-23(20)24/h3-17,25-26H,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t25-,26+/m1/s1.

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

(2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid has a molecular weight of 554.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126386062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).