2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C25H24Cl2NO8PS — CID 146501597

About 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 146501597) has the molecular formula C25H24Cl2NO8PS and a molecular weight of 600.41 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 146501597
• Molecular Formula: C25H24Cl2NO8PS
• Molecular Weight: 600.41 g/mol
• Exact Mass: 599.03
• IUPAC Name: 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc(CCP(=O)(O)c3ccc(O)cc3)cc2Cl)C(=O)O)c1
• InChI: InChI=1S/C25H24Cl2NO8PS/c1-38(35,36)19-4-2-3-15(11-19)14-22(25(31)32)28-24(30)23-20(26)12-16(13-21(23)27)9-10-37(33,34)18-7-5-17(29)6-8-18/h2-8,11-13,22,29H,9-10,14H2,1H3,(H,28,30)(H,31,32)(H,33,34)
• InChIKey: MUMBDBXZTAHEJY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 158.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.41
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 146501597) is 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc(CCP(=O)(O)c3ccc(O)cc3)cc2Cl)C(=O)O)c1.

What is the InChIKey of 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is MUMBDBXZTAHEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2NO8PS/c1-38(35,36)19-4-2-3-15(11-19)14-22(25(31)32)28-24(30)23-20(26)12-16(13-21(23)27)9-10-37(33,34)18-7-5-17(29)6-8-18/h2-8,11-13,22,29H,9-10,14H2,1H3,(H,28,30)(H,31,32)(H,33,34).

What are the key properties of 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 600.41 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 146501597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).