(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid

C31H26N2O13 — CID 126387756

About (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid

(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid (PubChem CID 126387756) has the molecular formula C31H26N2O13 and a molecular weight of 634.55 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid
• PubChem CID: 126387756
• Molecular Formula: C31H26N2O13
• Molecular Weight: 634.55 g/mol
• Exact Mass: 634.14
• IUPAC Name: (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid
• SMILES: COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2C#N)ccc1OC(C)=O
• InChI: InChI=1S/C31H26N2O13/c1-16(34)43-22-11-9-18(13-24(22)41-3)30(39)45-26(28(36)33-21-8-6-5-7-20(21)15-32)27(29(37)38)46-31(40)19-10-12-23(44-17(2)35)25(14-19)42-4/h5-14,26-27H,1-4H3,(H,33,36)(H,37,38)/t26-,27-/m0/s1
• InChIKey: UYXJUNPKNAKLMX-SVBPBHIXSA-N
• XLogP: 2.90
• TPSA: 213.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.55
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid (CID 126387756) is (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid.

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

The canonical SMILES for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid is COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2C#N)ccc1OC(C)=O.

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

The InChIKey is UYXJUNPKNAKLMX-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H26N2O13/c1-16(34)43-22-11-9-18(13-24(22)41-3)30(39)45-26(28(36)33-21-8-6-5-7-20(21)15-32)27(29(37)38)46-31(40)19-10-12-23(44-17(2)35)25(14-19)42-4/h5-14,26-27H,1-4H3,(H,33,36)(H,37,38)/t26-,27-/m0/s1.

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

(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid has a molecular weight of 634.55 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126387756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).