(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid

C27H24N2O12 — CID 126387782

About (2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid

(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 126387782) has the molecular formula C27H24N2O12 and a molecular weight of 568.49 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
• PubChem CID: 126387782
• Molecular Formula: C27H24N2O12
• Molecular Weight: 568.49 g/mol
• Exact Mass: 568.13
• IUPAC Name: (2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
• SMILES: COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1
• InChI: InChI=1S/C27H24N2O12/c1-37-18-8-4-6-15(12-18)26(33)40-22(24(30)28-20-14-17(29(35)36)10-11-21(20)39-3)23(25(31)32)41-27(34)16-7-5-9-19(13-16)38-2/h4-14,22-23H,1-3H3,(H,28,30)(H,31,32)/t22-,23-/m1/s1
• InChIKey: SNVCEGURYXETHI-DHIUTWEWSA-N
• XLogP: 3.09
• TPSA: 189.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?

The IUPAC name of (2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (CID 126387782) is (2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.

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

The canonical SMILES for (2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1.

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

The InChIKey is SNVCEGURYXETHI-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H24N2O12/c1-37-18-8-4-6-15(12-18)26(33)40-22(24(30)28-20-14-17(29(35)36)10-11-21(20)39-3)23(25(31)32)41-27(34)16-7-5-9-19(13-16)38-2/h4-14,22-23H,1-3H3,(H,28,30)(H,31,32)/t22-,23-/m1/s1.

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

(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 568.49 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126387782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).