(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid

C33H29N3O5 — CID 10554617

About (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid

(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid (PubChem CID 10554617) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid
• PubChem CID: 10554617
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccnc2)C(=O)O)cc1
• InChI: InChI=1S/C33H29N3O5/c1-22-28(36-32(41-22)24-8-3-2-4-9-24)17-19-40-26-15-13-23(14-16-26)20-30(33(38)39)35-29-12-6-5-11-27(29)31(37)25-10-7-18-34-21-25/h2-16,18,21,30,35H,17,19-20H2,1H3,(H,38,39)/t30-/m0/s1
• InChIKey: GJDHFKPKXFOMGL-PMERELPUSA-N
• XLogP: 6.01
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid?

The IUPAC name of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid (CID 10554617) is (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccnc2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid?

The InChIKey is GJDHFKPKXFOMGL-PMERELPUSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-22-28(36-32(41-22)24-8-3-2-4-9-24)17-19-40-26-15-13-23(14-16-26)20-30(33(38)39)35-29-12-6-5-11-27(29)31(37)25-10-7-18-34-21-25/h2-16,18,21,30,35H,17,19-20H2,1H3,(H,38,39)/t30-/m0/s1.

What are the key properties of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid?

(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid has a molecular weight of 547.61 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid is sourced from PubChem (CID 10554617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).