(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid

C28H28N2O9 — CID 126391073

About (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid

(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126391073) has the molecular formula C28H28N2O9 and a molecular weight of 536.54 g/mol. Its IUPAC name is (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
• PubChem CID: 126391073
• Molecular Formula: C28H28N2O9
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.18
• IUPAC Name: (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
• SMILES: COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1
• InChI: InChI=1S/C28H28N2O9/c1-30(2)20-13-11-19(12-14-20)29-25(31)23(38-27(34)17-7-5-9-21(15-17)36-3)24(26(32)33)39-28(35)18-8-6-10-22(16-18)37-4/h5-16,23-24H,1-4H3,(H,29,31)(H,32,33)/t23-,24+/m0/s1
• InChIKey: LZVZSICQKKKOGG-BJKOFHAPSA-N
• XLogP: 3.24
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?

The IUPAC name of (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (CID 126391073) is (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?

The canonical SMILES for (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1.

What is the InChIKey of (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?

The InChIKey is LZVZSICQKKKOGG-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H28N2O9/c1-30(2)20-13-11-19(12-14-20)29-25(31)23(38-27(34)17-7-5-9-21(15-17)36-3)24(26(32)33)39-28(35)18-8-6-10-22(16-18)37-4/h5-16,23-24H,1-4H3,(H,29,31)(H,32,33)/t23-,24+/m0/s1.

What are the key properties of (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?

(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 536.54 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126391073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).