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

C24H26ClN3O3 — CID 69176855

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

(2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid (PubChem CID 69176855) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
• PubChem CID: 69176855
• Molecular Formula: C24H26ClN3O3
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.17
• IUPAC Name: (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
• SMILES: N#C[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(Cl)cc4)C[C@@H]32)cc1)C(=O)O
• InChI: InChI=1S/C24H26ClN3O3/c25-19-5-1-17(2-6-19)13-28-14-21-22(15-28)23(21)27-9-10-31-20-7-3-16(4-8-20)11-18(12-26)24(29)30/h1-8,18,21-23,27H,9-11,13-15H2,(H,29,30)/t18-,21-,22?,23?/m0/s1
• InChIKey: BTONJEQGWIEHFL-RCQCBQKRSA-N
• XLogP: 3.21
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	3.21
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)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?

The IUPAC name of (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid (CID 69176855) is (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?

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

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

The InChIKey is BTONJEQGWIEHFL-RCQCBQKRSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c25-19-5-1-17(2-6-19)13-28-14-21-22(15-28)23(21)27-9-10-31-20-7-3-16(4-8-20)11-18(12-26)24(29)30/h1-8,18,21-23,27H,9-11,13-15H2,(H,29,30)/t18-,21-,22?,23?/m0/s1.

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

(2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid has a molecular weight of 439.94 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid is sourced from PubChem (CID 69176855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).