3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid

C22H20Cl2N2O4 — CID 71240211

About 3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid

3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid (PubChem CID 71240211) has the molecular formula C22H20Cl2N2O4 and a molecular weight of 447.32 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid
• PubChem CID: 71240211
• Molecular Formula: C22H20Cl2N2O4
• Molecular Weight: 447.32 g/mol
• Exact Mass: 446.08
• IUPAC Name: 3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid
• SMILES: CC(C)c1oc(-c2ccccc2)nc1C(=O)NC(CC(=O)O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H20Cl2N2O4/c1-12(2)20-19(26-22(30-20)13-6-4-3-5-7-13)21(29)25-17(11-18(27)28)15-9-8-14(23)10-16(15)24/h3-10,12,17H,11H2,1-2H3,(H,25,29)(H,27,28)
• InChIKey: HGJNDHGAVCISPP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.32
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid (CID 71240211) is 3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid is CC(C)c1oc(-c2ccccc2)nc1C(=O)NC(CC(=O)O)c1ccc(Cl)cc1Cl.

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

The InChIKey is HGJNDHGAVCISPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4/c1-12(2)20-19(26-22(30-20)13-6-4-3-5-7-13)21(29)25-17(11-18(27)28)15-9-8-14(23)10-16(15)24/h3-10,12,17H,11H2,1-2H3,(H,25,29)(H,27,28).

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

3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid has a molecular weight of 447.32 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 71240211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).