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

C26H31F3N2O4 — CID 69177447

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

(2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 69177447) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69177447
• Molecular Formula: C26H31F3N2O4
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.22
• IUPAC Name: (2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]32)cc1)C(=O)O
• InChI: InChI=1S/C26H31F3N2O4/c1-2-34-23(25(32)33)13-17-5-9-20(10-6-17)35-12-11-30-24-21-15-31(16-22(21)24)14-18-3-7-19(8-4-18)26(27,28)29/h3-10,21-24,30H,2,11-16H2,1H3,(H,32,33)/t21-,22?,23-,24?/m0/s1
• InChIKey: PSWVUXJDPLDSFF-RVGROTJQSA-N
• XLogP: 3.84
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	3.84
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-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (CID 69177447) is (2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-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-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]32)cc1)C(=O)O.

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

The InChIKey is PSWVUXJDPLDSFF-RVGROTJQSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-2-34-23(25(32)33)13-17-5-9-20(10-6-17)35-12-11-30-24-21-15-31(16-22(21)24)14-18-3-7-19(8-4-18)26(27,28)29/h3-10,21-24,30H,2,11-16H2,1H3,(H,32,33)/t21-,22?,23-,24?/m0/s1.

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

(2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 492.54 g/mol, XLogP of 3.84, 12 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-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69177447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).