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

C25H29F3N2O4 — CID 23658549

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

(2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 23658549) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 23658549
• Molecular Formula: C25H29F3N2O4
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.21
• IUPAC Name: (2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4cc(F)c(F)cc4F)C[C@@H]23)cc1)C(=O)O
• InChI: InChI=1S/C25H29F3N2O4/c1-2-33-23(25(31)32)9-15-3-5-17(6-4-15)34-8-7-29-24-18-13-30(14-19(18)24)12-16-10-21(27)22(28)11-20(16)26/h3-6,10-11,18-19,23-24,29H,2,7-9,12-14H2,1H3,(H,31,32)/t18-,19+,23-,24?/m0/s1
• InChIKey: IVZLNFBINMPXFF-NFIHCRKGSA-N
• XLogP: 3.23
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (CID 23658549) is (2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)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-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4cc(F)c(F)cc4F)C[C@@H]23)cc1)C(=O)O.

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

The InChIKey is IVZLNFBINMPXFF-NFIHCRKGSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-2-33-23(25(31)32)9-15-3-5-17(6-4-15)34-8-7-29-24-18-13-30(14-19(18)24)12-16-10-21(27)22(28)11-20(16)26/h3-6,10-11,18-19,23-24,29H,2,7-9,12-14H2,1H3,(H,31,32)/t18-,19+,23-,24?/m0/s1.

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

(2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 478.51 g/mol, XLogP of 3.23, 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-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 23658549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).