3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid

C25H20N4O4 — CID 90913968

About 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid

3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid (PubChem CID 90913968) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 90913968
• Molecular Formula: C25H20N4O4
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.15
• IUPAC Name: 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
• SMILES: N#CC(CC(=O)O)(c1ccccc1)c1ccc(NC(=O)C2C=C(c3cccnc3)NO2)cc1
• InChI: InChI=1S/C25H20N4O4/c26-16-25(14-23(30)31,18-6-2-1-3-7-18)19-8-10-20(11-9-19)28-24(32)22-13-21(29-33-22)17-5-4-12-27-15-17/h1-13,15,22,29H,14H2,(H,28,32)(H,30,31)
• InChIKey: ZEGUOTLADDERFH-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 124.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid (CID 90913968) is 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid is N#CC(CC(=O)O)(c1ccccc1)c1ccc(NC(=O)C2C=C(c3cccnc3)NO2)cc1.

What is the InChIKey of 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is ZEGUOTLADDERFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c26-16-25(14-23(30)31,18-6-2-1-3-7-18)19-8-10-20(11-9-19)28-24(32)22-13-21(29-33-22)17-5-4-12-27-15-17/h1-13,15,22,29H,14H2,(H,28,32)(H,30,31).

What are the key properties of 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid?

3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 440.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 90913968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).