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

C32H30N2O15 — CID 126392847

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

(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid (PubChem CID 126392847) has the molecular formula C32H30N2O15 and a molecular weight of 682.59 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid
• PubChem CID: 126392847
• Molecular Formula: C32H30N2O15
• Molecular Weight: 682.59 g/mol
• Exact Mass: 682.16
• IUPAC Name: (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid
• SMILES: COc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1
• InChI: InChI=1S/C32H30N2O15/c1-16(35)46-22-12-8-19(14-24(22)44-4)31(41)48-26(29(38)34-33-28(37)18-6-10-21(43-3)11-7-18)27(30(39)40)49-32(42)20-9-13-23(47-17(2)36)25(15-20)45-5/h6-15,26-27H,1-5H3,(H,33,37)(H,34,38)(H,39,40)/t26-,27-/m0/s1
• InChIKey: TXUSTUCUDNMJOJ-SVBPBHIXSA-N
• XLogP: 1.86
• TPSA: 228.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.59
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid?

The IUPAC name of (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid (CID 126392847) is (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid.

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

The canonical SMILES for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid is COc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1.

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

The InChIKey is TXUSTUCUDNMJOJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H30N2O15/c1-16(35)46-22-12-8-19(14-24(22)44-4)31(41)48-26(29(38)34-33-28(37)18-6-10-21(43-3)11-7-18)27(30(39)40)49-32(42)20-9-13-23(47-17(2)36)25(15-20)45-5/h6-15,26-27H,1-5H3,(H,33,37)(H,34,38)(H,39,40)/t26-,27-/m0/s1.

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

(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid has a molecular weight of 682.59 g/mol, XLogP of 1.86, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126392847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).