2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid

C33H43NO6 — CID 142890261

About 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid

2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid (PubChem CID 142890261) has the molecular formula C33H43NO6 and a molecular weight of 549.71 g/mol. Its IUPAC name is 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid
• PubChem CID: 142890261
• Molecular Formula: C33H43NO6
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccccc1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C33H43NO6/c35-24-29-21-28(15-16-31(29)36)32(37)23-34-17-6-1-2-7-18-40-19-8-5-10-25-11-9-13-26(20-25)30-14-4-3-12-27(30)22-33(38)39/h3-4,9,11-16,20-21,32,34-37H,1-2,5-8,10,17-19,22-24H2,(H,38,39)/t32-/m0/s1
• InChIKey: AUWUNZLAJGYGKC-YTTGMZPUSA-N
• XLogP: 5.40
• TPSA: 119.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid (CID 142890261) is 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid is O=C(O)Cc1ccccc1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid?

The InChIKey is AUWUNZLAJGYGKC-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H43NO6/c35-24-29-21-28(15-16-31(29)36)32(37)23-34-17-6-1-2-7-18-40-19-8-5-10-25-11-9-13-26(20-25)30-14-4-3-12-27(30)22-33(38)39/h3-4,9,11-16,20-21,32,34-37H,1-2,5-8,10,17-19,22-24H2,(H,38,39)/t32-/m0/s1.

What are the key properties of 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid?

2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid has a molecular weight of 549.71 g/mol, XLogP of 5.40, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 142890261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).