(2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid

C29H41NO4 — CID 10276770

About (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid

(2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid (PubChem CID 10276770) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid
• PubChem CID: 10276770
• Molecular Formula: C29H41NO4
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.30
• IUPAC Name: (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid
• SMILES: CCCCCCCN(CCc1ccc(C[C@@H](OCC)C(=O)O)cc1)C(=O)Cc1ccc(C)cc1
• InChI: InChI=1S/C29H41NO4/c1-4-6-7-8-9-19-30(28(31)22-26-12-10-23(3)11-13-26)20-18-24-14-16-25(17-15-24)21-27(29(32)33)34-5-2/h10-17,27H,4-9,18-22H2,1-3H3,(H,32,33)/t27-/m1/s1
• InChIKey: HVPGUOUVENYJGJ-HHHXNRCGSA-N
• XLogP: 5.61
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	5.61
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 (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid?

The IUPAC name of (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid (CID 10276770) is (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid is CCCCCCCN(CCc1ccc(C[C@@H](OCC)C(=O)O)cc1)C(=O)Cc1ccc(C)cc1.

What is the InChIKey of (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid?

The InChIKey is HVPGUOUVENYJGJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H41NO4/c1-4-6-7-8-9-19-30(28(31)22-26-12-10-23(3)11-13-26)20-18-24-14-16-25(17-15-24)21-27(29(32)33)34-5-2/h10-17,27H,4-9,18-22H2,1-3H3,(H,32,33)/t27-/m1/s1.

What are the key properties of (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid?

(2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 467.65 g/mol, XLogP of 5.61, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 10276770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).