3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid

C29H28N2O5S — CID 18376356

About 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid (PubChem CID 18376356) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid
• PubChem CID: 18376356
• Molecular Formula: C29H28N2O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.17
• IUPAC Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid
• SMILES: C/C(=C/C(=O)c1ccsc1)NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
• InChI: InChI=1S/C29H28N2O5S/c1-19(16-27(32)23-13-15-37-18-23)30-26(29(33)34)17-21-8-10-24(11-9-21)35-14-12-25-20(2)36-28(31-25)22-6-4-3-5-7-22/h3-11,13,15-16,18,26,30H,12,14,17H2,1-2H3,(H,33,34)/b19-16-
• InChIKey: OQWLIMVTFAMQQL-MNDPQUGUSA-N
• XLogP: 5.71
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid?

The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid (CID 18376356) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid is C/C(=C/C(=O)c1ccsc1)NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid?

The InChIKey is OQWLIMVTFAMQQL-MNDPQUGUSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-19(16-27(32)23-13-15-37-18-23)30-26(29(33)34)17-21-8-10-24(11-9-21)35-14-12-25-20(2)36-28(31-25)22-6-4-3-5-7-22/h3-11,13,15-16,18,26,30H,12,14,17H2,1-2H3,(H,33,34)/b19-16-.

What are the key properties of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid?

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid has a molecular weight of 516.62 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid is sourced from PubChem (CID 18376356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).