(2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

C₂₇H₂₄N₂O₉ — CID 126382531

About (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

(2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 126382531) has the molecular formula C₂₇H₂₄N₂O₉ and a molecular weight of 520.49 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
• PubChem CID: 126382531
• Molecular Formula: C₂₇H₂₄N₂O₉
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.15
• IUPAC Name: (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
• SMILES: Cc1cccc(C(=O)O[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1
• InChI: InChI=1S/C27H24N2O9/c1-15-6-4-8-18(12-15)26(33)37-22(24(30)28-21-14-20(29(35)36)11-10-17(21)3)23(25(31)32)38-27(34)19-9-5-7-16(2)13-19/h4-14,22-23H,1-3H3,(H,28,30)(H,31,32)/t22-,23+/m0/s1
• InChIKey: KWDHZSCTGVZZJP-XZOQPEGZSA-N
• XLogP: 3.99
• TPSA: 162.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?

The IUPAC name of (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (CID 126382531) is (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.

What is the SMILES notation for (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?

The canonical SMILES for (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is Cc1cccc(C(=O)O[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1.

What is the InChIKey of (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?

The InChIKey is KWDHZSCTGVZZJP-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H24N2O9/c1-15-6-4-8-18(12-15)26(33)37-22(24(30)28-21-14-20(29(35)36)11-10-17(21)3)23(25(31)32)38-27(34)19-9-5-7-16(2)13-19/h4-14,22-23H,1-3H3,(H,28,30)(H,31,32)/t22-,23+/m0/s1.

What are the key properties of (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?

(2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 520.49 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126382531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126382531 — identifiers, structure, computed properties (public domain)

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