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

C32H33F2N3O5 — CID 57487291

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

3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 57487291) has the molecular formula C32H33F2N3O5 and a molecular weight of 577.63 g/mol. Its IUPAC name is 3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
• PubChem CID: 57487291
• Molecular Formula: C32H33F2N3O5
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: 3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3ncc(CCC(=O)O)o3)c2)c1
• InChI: InChI=1S/C32H33F2N3O5/c1-2-20-5-3-6-21(11-20)17-35-19-29(38)28(14-22-12-25(33)16-26(34)13-22)37-31(41)23-7-4-8-24(15-23)32-36-18-27(42-32)9-10-30(39)40/h3-8,11-13,15-16,18,28-29,35,38H,2,9-10,14,17,19H2,1H3,(H,37,41)(H,39,40)/t28-,29-/m0/s1
• InChIKey: LVQDPSGFSNMJQJ-VMPREFPWSA-N
• XLogP: 4.69
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid (CID 57487291) is 3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid is CCc1cccc(CNC[C@H](O)[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,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid?

The InChIKey is LVQDPSGFSNMJQJ-VMPREFPWSA-N. The full InChI is InChI=1S/C32H33F2N3O5/c1-2-20-5-3-6-21(11-20)17-35-19-29(38)28(14-22-12-25(33)16-26(34)13-22)37-31(41)23-7-4-8-24(15-23)32-36-18-27(42-32)9-10-30(39)40/h3-8,11-13,15-16,18,28-29,35,38H,2,9-10,14,17,19H2,1H3,(H,37,41)(H,39,40)/t28-,29-/m0/s1.

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

3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 577.63 g/mol, XLogP of 4.69, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 57487291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).