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

C26H30F3N3O5 — CID 69177304

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

(2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 69177304) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69177304
• Molecular Formula: C26H30F3N3O5
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.21
• IUPAC Name: (2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCCNC2C3CN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC32)cc1)C(=O)O
• InChI: InChI=1S/C26H30F3N3O5/c1-2-36-22(24(33)34)13-16-3-9-19(10-4-16)37-12-11-30-23-20-14-32(15-21(20)23)25(35)31-18-7-5-17(6-8-18)26(27,28)29/h3-10,20-23,30H,2,11-15H2,1H3,(H,31,35)(H,33,34)/t20?,21?,22-,23?/m0/s1
• InChIKey: LAARNSZKQMHMBQ-VPMYNCEMSA-N
• XLogP: 3.87
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
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-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (CID 69177304) is (2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-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-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCNC2C3CN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC32)cc1)C(=O)O.

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

The InChIKey is LAARNSZKQMHMBQ-VPMYNCEMSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-2-36-22(24(33)34)13-16-3-9-19(10-4-16)37-12-11-30-23-20-14-32(15-21(20)23)25(35)31-18-7-5-17(6-8-18)26(27,28)29/h3-10,20-23,30H,2,11-15H2,1H3,(H,31,35)(H,33,34)/t20?,21?,22-,23?/m0/s1.

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

(2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 521.54 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69177304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).