(2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid

C26H29F3N2O5 — CID 69177449

About (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 69177449) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69177449
• Molecular Formula: C26H29F3N2O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCCNC2[C@H]3CN(C(=O)c4cccc(C(F)(F)F)c4)C[C@@H]23)cc1)C(=O)O
• InChI: InChI=1S/C26H29F3N2O5/c1-2-35-22(25(33)34)12-16-6-8-19(9-7-16)36-11-10-30-23-20-14-31(15-21(20)23)24(32)17-4-3-5-18(13-17)26(27,28)29/h3-9,13,20-23,30H,2,10-12,14-15H2,1H3,(H,33,34)/t20-,21+,22-,23?/m0/s1
• InChIKey: CFEZGTOUOKTNIZ-SMAIGVGUSA-N
• XLogP: 3.48
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
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 (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (CID 69177449) is (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCNC2[C@H]3CN(C(=O)c4cccc(C(F)(F)F)c4)C[C@@H]23)cc1)C(=O)O.

What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is CFEZGTOUOKTNIZ-SMAIGVGUSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-2-35-22(25(33)34)12-16-6-8-19(9-7-16)36-11-10-30-23-20-14-31(15-21(20)23)24(32)17-4-3-5-18(13-17)26(27,28)29/h3-9,13,20-23,30H,2,10-12,14-15H2,1H3,(H,33,34)/t20-,21+,22-,23?/m0/s1.

What are the key properties of (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

(2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 506.52 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69177449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).