2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid

C29H31ClFNO5 — CID 11272500

About 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid

2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid (PubChem CID 11272500) has the molecular formula C29H31ClFNO5 and a molecular weight of 528.02 g/mol. Its IUPAC name is 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid
• PubChem CID: 11272500
• Molecular Formula: C29H31ClFNO5
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid
• SMILES: C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1ccccc1-c1ccc(C(=O)C(=O)O)cc1
• InChI: InChI=1S/C29H31ClFNO5/c1-18(23-6-4-5-7-24(23)20-9-11-21(12-10-20)27(34)28(35)36)37-17-22(33)16-32-29(2,3)15-19-8-13-25(30)26(31)14-19/h4-14,18,22,32-33H,15-17H2,1-3H3,(H,35,36)/t18-,22-/m1/s1
• InChIKey: WIRNTBMTUBUFLW-XMSQKQJNSA-N
• XLogP: 5.46
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid?

The IUPAC name of 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid (CID 11272500) is 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid is C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1ccccc1-c1ccc(C(=O)C(=O)O)cc1.

What is the InChIKey of 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid?

The InChIKey is WIRNTBMTUBUFLW-XMSQKQJNSA-N. The full InChI is InChI=1S/C29H31ClFNO5/c1-18(23-6-4-5-7-24(23)20-9-11-21(12-10-20)27(34)28(35)36)37-17-22(33)16-32-29(2,3)15-19-8-13-25(30)26(31)14-19/h4-14,18,22,32-33H,15-17H2,1-3H3,(H,35,36)/t18-,22-/m1/s1.

What are the key properties of 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid?

2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid has a molecular weight of 528.02 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 11272500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).