2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid

C21H19ClF3NO6 — CID 71525956

About 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid

2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid (PubChem CID 71525956) has the molecular formula C21H19ClF3NO6 and a molecular weight of 473.83 g/mol. Its IUPAC name is 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
• PubChem CID: 71525956
• Molecular Formula: C21H19ClF3NO6
• Molecular Weight: 473.83 g/mol
• Exact Mass: 473.09
• IUPAC Name: 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
• SMILES: O=C(O)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C21H19ClF3NO6/c22-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(26-18(28)19(29)30)10-17(27)20(31)32-11-21(23,24)25/h1-7,9,16-17,27H,8,10-11H2,(H,26,28)(H,29,30)/t16-,17-/m1/s1
• InChIKey: VXQQWYPVFCULNK-IAGOWNOFSA-N
• XLogP: 2.98
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.83
LogP ≤ 5	2.98
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-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid (CID 71525956) is 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid is O=C(O)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)OCC(F)(F)F.

What is the InChIKey of 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid?

The InChIKey is VXQQWYPVFCULNK-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H19ClF3NO6/c22-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(26-18(28)19(29)30)10-17(27)20(31)32-11-21(23,24)25/h1-7,9,16-17,27H,8,10-11H2,(H,26,28)(H,29,30)/t16-,17-/m1/s1.

What are the key properties of 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid?

2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 473.83 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 71525956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).