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

C28H37F3N2O5 — CID 10302325

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

(2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid (PubChem CID 10302325) has the molecular formula C28H37F3N2O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid
• PubChem CID: 10302325
• Molecular Formula: C28H37F3N2O5
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.27
• IUPAC Name: (2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid
• SMILES: CCCCCCCN(CCc1ccc(C[C@@H](OCC)C(=O)O)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C28H37F3N2O5/c1-3-5-6-7-8-18-33(27(36)32-23-13-15-24(16-14-23)38-28(29,30)31)19-17-21-9-11-22(12-10-21)20-25(26(34)35)37-4-2/h9-16,25H,3-8,17-20H2,1-2H3,(H,32,36)(H,34,35)/t25-/m1/s1
• InChIKey: QAFALXWGBDTSNM-RUZDIDTESA-N
• XLogP: 6.66
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid?

The IUPAC name of (2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid (CID 10302325) is (2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid.

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

The canonical SMILES for (2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid is CCCCCCCN(CCc1ccc(C[C@@H](OCC)C(=O)O)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is QAFALXWGBDTSNM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H37F3N2O5/c1-3-5-6-7-8-18-33(27(36)32-23-13-15-24(16-14-23)38-28(29,30)31)19-17-21-9-11-22(12-10-21)20-25(26(34)35)37-4-2/h9-16,25H,3-8,17-20H2,1-2H3,(H,32,36)(H,34,35)/t25-/m1/s1.

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

(2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 538.61 g/mol, XLogP of 6.66, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 10302325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).