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

C32H31NO13 — CID 126389076

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

(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid (PubChem CID 126389076) has the molecular formula C32H31NO13 and a molecular weight of 637.59 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
• PubChem CID: 126389076
• Molecular Formula: C32H31NO13
• Molecular Weight: 637.59 g/mol
• Exact Mass: 637.18
• IUPAC Name: (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
• SMILES: CCc1ccccc1NC(=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/C32H31NO13/c1-6-19-9-7-8-10-22(19)33-29(36)27(45-31(39)20-11-13-23(43-17(2)34)25(15-20)41-4)28(30(37)38)46-32(40)21-12-14-24(44-18(3)35)26(16-21)42-5/h7-16,27-28H,6H2,1-5H3,(H,33,36)(H,37,38)/t27-,28+/m1/s1
• InChIKey: CKOZAIUOIRAPQK-IZLXSDGUSA-N
• XLogP: 3.59
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.59
LogP ≤ 5	3.59
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 (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid?

The IUPAC name of (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid (CID 126389076) is (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid.

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

The canonical SMILES for (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid is CCc1ccccc1NC(=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 (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid?

The InChIKey is CKOZAIUOIRAPQK-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H31NO13/c1-6-19-9-7-8-10-22(19)33-29(36)27(45-31(39)20-11-13-23(43-17(2)34)25(15-20)41-4)28(30(37)38)46-32(40)21-12-14-24(44-18(3)35)26(16-21)42-5/h7-16,27-28H,6H2,1-5H3,(H,33,36)(H,37,38)/t27-,28+/m1/s1.

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

(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid has a molecular weight of 637.59 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126389076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).