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

C30H26FNO13 — CID 126389140

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

(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 126389140) has the molecular formula C30H26FNO13 and a molecular weight of 627.53 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
• PubChem CID: 126389140
• Molecular Formula: C30H26FNO13
• Molecular Weight: 627.53 g/mol
• Exact Mass: 627.14
• IUPAC Name: (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
• SMILES: COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O
• InChI: InChI=1S/C30H26FNO13/c1-15(33)42-21-11-5-17(13-23(21)40-3)29(38)44-25(27(35)32-20-9-7-19(31)8-10-20)26(28(36)37)45-30(39)18-6-12-22(43-16(2)34)24(14-18)41-4/h5-14,25-26H,1-4H3,(H,32,35)(H,36,37)/t25-,26+/m0/s1
• InChIKey: CVALVMWMRKWYEE-IZZNHLLZSA-N
• XLogP: 3.17
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid (CID 126389140) is (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid.

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

The canonical SMILES for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid is COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O.

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

The InChIKey is CVALVMWMRKWYEE-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H26FNO13/c1-15(33)42-21-11-5-17(13-23(21)40-3)29(38)44-25(27(35)32-20-9-7-19(31)8-10-20)26(28(36)37)45-30(39)18-6-12-22(43-16(2)34)24(14-18)41-4/h5-14,25-26H,1-4H3,(H,32,35)(H,36,37)/t25-,26+/m0/s1.

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

(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 627.53 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126389140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).