(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid

C28H32O4 — CID 71207534

About (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid

(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid (PubChem CID 71207534) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
• PubChem CID: 71207534
• Molecular Formula: C28H32O4
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.23
• IUPAC Name: (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
• SMILES: CO[C@@H](Cc1ccc(CCCOc2ccc(C(C)(C)c3ccccc3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C28H32O4/c1-28(2,23-9-5-4-6-10-23)24-15-17-25(18-16-24)32-19-7-8-21-11-13-22(14-12-21)20-26(31-3)27(29)30/h4-6,9-18,26H,7-8,19-20H2,1-3H3,(H,29,30)/t26-/m0/s1
• InChIKey: YXUDNNLUWBZPMB-SANMLTNESA-N
• XLogP: 5.67
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid (CID 71207534) is (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid is CO[C@@H](Cc1ccc(CCCOc2ccc(C(C)(C)c3ccccc3)cc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid?

The InChIKey is YXUDNNLUWBZPMB-SANMLTNESA-N. The full InChI is InChI=1S/C28H32O4/c1-28(2,23-9-5-4-6-10-23)24-15-17-25(18-16-24)32-19-7-8-21-11-13-22(14-12-21)20-26(31-3)27(29)30/h4-6,9-18,26H,7-8,19-20H2,1-3H3,(H,29,30)/t26-/m0/s1.

What are the key properties of (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid?

(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid has a molecular weight of 432.56 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid is sourced from PubChem (CID 71207534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).