3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid

C32H33F2N3O4 — CID 142242662

About 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid

3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 142242662) has the molecular formula C32H33F2N3O4 and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
• PubChem CID: 142242662
• Molecular Formula: C32H33F2N3O4
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
• SMILES: CCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3ncc(CCC(=O)O)o3)c2)c1
• InChI: InChI=1S/C32H33F2N3O4/c1-2-21-5-3-6-22(13-21)19-35-12-11-28(16-23-14-26(33)18-27(34)15-23)37-31(40)24-7-4-8-25(17-24)32-36-20-29(41-32)9-10-30(38)39/h3-8,13-15,17-18,20,28,35H,2,9-12,16,19H2,1H3,(H,37,40)(H,38,39)/t28-/m1/s1
• InChIKey: ITKOXRIXXKVVEC-MUUNZHRXSA-N
• XLogP: 5.72
• TPSA: 104.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	5.72
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 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid (CID 142242662) is 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid is CCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3ncc(CCC(=O)O)o3)c2)c1.

What is the InChIKey of 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid?

The InChIKey is ITKOXRIXXKVVEC-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H33F2N3O4/c1-2-21-5-3-6-22(13-21)19-35-12-11-28(16-23-14-26(33)18-27(34)15-23)37-31(40)24-7-4-8-25(17-24)32-36-20-29(41-32)9-10-30(38)39/h3-8,13-15,17-18,20,28,35H,2,9-12,16,19H2,1H3,(H,37,40)(H,38,39)/t28-/m1/s1.

What are the key properties of 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid?

3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 561.63 g/mol, XLogP of 5.72, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 142242662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).