[4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid

C26H32N3O9PS — CID 67701185

About [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid

[4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid (PubChem CID 67701185) has the molecular formula C26H32N3O9PS and a molecular weight of 593.60 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid
• PubChem CID: 67701185
• Molecular Formula: C26H32N3O9PS
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.16
• IUPAC Name: [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid
• SMILES: COc1ccc(C(C)(NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(CP(=O)(O)O)cc2)cc1
• InChI: InChI=1S/C26H32N3O9PS/c1-26(19-7-11-21(38-2)12-8-19,25(32)28-20-9-4-17(5-10-20)16-39(33,34)35)27-15-24(31)18-6-13-23(30)22(14-18)29-40(3,36)37/h4-14,24,27,29-31H,15-16H2,1-3H3,(H,28,32)(H2,33,34,35)/t24-,26?/m1/s1
• InChIKey: ARMDPLADDRIOSV-RMVMEJTISA-N
• XLogP: 2.63
• TPSA: 194.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid?

The IUPAC name of [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid (CID 67701185) is [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid is COc1ccc(C(C)(NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(CP(=O)(O)O)cc2)cc1.

What is the InChIKey of [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid?

The InChIKey is ARMDPLADDRIOSV-RMVMEJTISA-N. The full InChI is InChI=1S/C26H32N3O9PS/c1-26(19-7-11-21(38-2)12-8-19,25(32)28-20-9-4-17(5-10-20)16-39(33,34)35)27-15-24(31)18-6-13-23(30)22(14-18)29-40(3,36)37/h4-14,24,27,29-31H,15-16H2,1-3H3,(H,28,32)(H2,33,34,35)/t24-,26?/m1/s1.

What are the key properties of [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid?

[4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid has a molecular weight of 593.60 g/mol, XLogP of 2.63, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)propanoyl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 67701185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).