(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C28H39NO6 — CID 12001958

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

(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 12001958) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 12001958
• Molecular Formula: C28H39NO6
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.28
• IUPAC Name: (2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCCCN(CCOc1ccc(C[C@@H](OCC)C(=O)O)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H39NO6/c1-3-5-6-7-11-18-29(28(32)35-22-24-12-9-8-10-13-24)19-20-34-25-16-14-23(15-17-25)21-26(27(30)31)33-4-2/h8-10,12-17,26H,3-7,11,18-22H2,1-2H3,(H,30,31)/t26-/m1/s1
• InChIKey: FSFHBSDBNQTENE-AREMUKBSSA-N
• XLogP: 5.71
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 12001958) is (2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCCCCCCN(CCOc1ccc(C[C@@H](OCC)C(=O)O)cc1)C(=O)OCc1ccccc1.

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

The InChIKey is FSFHBSDBNQTENE-AREMUKBSSA-N. The full InChI is InChI=1S/C28H39NO6/c1-3-5-6-7-11-18-29(28(32)35-22-24-12-9-8-10-13-24)19-20-34-25-16-14-23(15-17-25)21-26(27(30)31)33-4-2/h8-10,12-17,26H,3-7,11,18-22H2,1-2H3,(H,30,31)/t26-/m1/s1.

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

(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 485.62 g/mol, XLogP of 5.71, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 12001958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).