(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride

C33H36ClF3N2O5 — CID 69177259

About (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride

(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 69177259) has the molecular formula C33H36ClF3N2O5 and a molecular weight of 633.11 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride
• PubChem CID: 69177259
• Molecular Formula: C33H36ClF3N2O5
• Molecular Weight: 633.11 g/mol
• Exact Mass: 632.23
• IUPAC Name: (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride
• SMILES: CC(C)(C)c1ccc(O[C@@H](Cc2ccc(OCCNC3C4CN(C(=O)c5cc(F)c(F)cc5F)C[C@@H]43)cc2)C(=O)O)cc1.Cl
• InChI: InChI=1S/C33H35F3N2O5.ClH/c1-33(2,3)20-6-10-22(11-7-20)43-29(32(40)41)14-19-4-8-21(9-5-19)42-13-12-37-30-24-17-38(18-25(24)30)31(39)23-15-27(35)28(36)16-26(23)34;/h4-11,15-16,24-25,29-30,37H,12-14,17-18H2,1-3H3,(H,40,41);1H/t24-,25?,29-,30?;/m0./s1
• InChIKey: OSZXLDVOJBECDF-MCPLRELWSA-N
• XLogP: 5.64
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.11
LogP ≤ 5	5.64
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-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride?

The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride (CID 69177259) is (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride is CC(C)(C)c1ccc(O[C@@H](Cc2ccc(OCCNC3C4CN(C(=O)c5cc(F)c(F)cc5F)C[C@@H]43)cc2)C(=O)O)cc1.Cl.

What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride?

The InChIKey is OSZXLDVOJBECDF-MCPLRELWSA-N. The full InChI is InChI=1S/C33H35F3N2O5.ClH/c1-33(2,3)20-6-10-22(11-7-20)43-29(32(40)41)14-19-4-8-21(9-5-19)42-13-12-37-30-24-17-38(18-25(24)30)31(39)23-15-27(35)28(36)16-26(23)34;/h4-11,15-16,24-25,29-30,37H,12-14,17-18H2,1-3H3,(H,40,41);1H/t24-,25?,29-,30?;/m0./s1.

What are the key properties of (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride?

(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 633.11 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 69177259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).