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

C32H29NO15 — CID 126388081

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

(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid (PubChem CID 126388081) has the molecular formula C32H29NO15 and a molecular weight of 667.58 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
• PubChem CID: 126388081
• Molecular Formula: C32H29NO15
• Molecular Weight: 667.58 g/mol
• Exact Mass: 667.15
• IUPAC Name: (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
• SMILES: COC(=O)c1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O
• InChI: InChI=1S/C32H29NO15/c1-16(34)45-22-12-10-18(14-24(22)42-3)30(39)47-26(28(36)33-21-9-7-6-8-20(21)32(41)44-5)27(29(37)38)48-31(40)19-11-13-23(46-17(2)35)25(15-19)43-4/h6-15,26-27H,1-5H3,(H,33,36)(H,37,38)/t26-,27+/m0/s1
• InChIKey: WBICTHMRHGOEAE-RRPNLBNLSA-N
• XLogP: 2.82
• TPSA: 216.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(2-methoxycarbonylanilino)-4-oxobutanoic acid?

The IUPAC name of (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid (CID 126388081) is (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid.

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

The canonical SMILES for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid is COC(=O)c1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O.

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

The InChIKey is WBICTHMRHGOEAE-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H29NO15/c1-16(34)45-22-12-10-18(14-24(22)42-3)30(39)47-26(28(36)33-21-9-7-6-8-20(21)32(41)44-5)27(29(37)38)48-31(40)19-11-13-23(46-17(2)35)25(15-19)43-4/h6-15,26-27H,1-5H3,(H,33,36)(H,37,38)/t26-,27+/m0/s1.

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

(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid has a molecular weight of 667.58 g/mol, XLogP of 2.82, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126388081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).