2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid

C28H34N2O7S — CID 172685651

About 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid

2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid (PubChem CID 172685651) has the molecular formula C28H34N2O7S and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid
• PubChem CID: 172685651
• Molecular Formula: C28H34N2O7S
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.21
• IUPAC Name: 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid
• SMILES: Cc1cc(OCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc(C)c1-c1ccc(C(C)C(=O)O)cc1
• InChI: InChI=1S/C28H34N2O7S/c1-17-13-23(14-18(2)27(17)21-7-5-20(6-8-21)19(3)28(33)34)37-12-11-29-16-26(32)22-9-10-25(31)24(15-22)30-38(4,35)36/h5-10,13-15,19,26,29-32H,11-12,16H2,1-4H3,(H,33,34)/t19?,26-/m0/s1
• InChIKey: AZQONNMBXJYYTH-SYCQMTRVSA-N
• XLogP: 3.94
• TPSA: 145.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid?

The IUPAC name of 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid (CID 172685651) is 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid?

The canonical SMILES for 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid is Cc1cc(OCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc(C)c1-c1ccc(C(C)C(=O)O)cc1.

What is the InChIKey of 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid?

The InChIKey is AZQONNMBXJYYTH-SYCQMTRVSA-N. The full InChI is InChI=1S/C28H34N2O7S/c1-17-13-23(14-18(2)27(17)21-7-5-20(6-8-21)19(3)28(33)34)37-12-11-29-16-26(32)22-9-10-25(31)24(15-22)30-38(4,35)36/h5-10,13-15,19,26,29-32H,11-12,16H2,1-4H3,(H,33,34)/t19?,26-/m0/s1.

What are the key properties of 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid?

2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid has a molecular weight of 542.65 g/mol, XLogP of 3.94, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 172685651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).