2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid

C26H31NO8S — CID 118657246

About 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid

2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 118657246) has the molecular formula C26H31NO8S and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid
• PubChem CID: 118657246
• Molecular Formula: C26H31NO8S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid
• SMILES: COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CC(SCC(NC(C)=O)C(=O)O)c1ccc(O)cc1
• InChI: InChI=1S/C26H31NO8S/c1-14(2)5-10-18-20(30)11-22(35-4)24(25(18)32)21(31)12-23(16-6-8-17(29)9-7-16)36-13-19(26(33)34)27-15(3)28/h5-9,11,19,23,29-30,32H,10,12-13H2,1-4H3,(H,27,28)(H,33,34)
• InChIKey: BYLVSUCPMKAMFV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 153.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid?

The IUPAC name of 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid (CID 118657246) is 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid?

The canonical SMILES for 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid is COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CC(SCC(NC(C)=O)C(=O)O)c1ccc(O)cc1.

What is the InChIKey of 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid?

The InChIKey is BYLVSUCPMKAMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO8S/c1-14(2)5-10-18-20(30)11-22(35-4)24(25(18)32)21(31)12-23(16-6-8-17(29)9-7-16)36-13-19(26(33)34)27-15(3)28/h5-9,11,19,23,29-30,32H,10,12-13H2,1-4H3,(H,27,28)(H,33,34).

What are the key properties of 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid?

2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 517.60 g/mol, XLogP of 3.96, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 118657246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).