2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid

C23H29Cl2N3O6 — CID 22397911

About 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid (PubChem CID 22397911) has the molecular formula C23H29Cl2N3O6 and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid
• PubChem CID: 22397911
• Molecular Formula: C23H29Cl2N3O6
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)c1cc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)on1
• InChI: InChI=1S/C23H29Cl2N3O6/c1-12(2)9-16(27-22(32)33-23(3,4)5)17-10-13(34-28-17)11-18(21(30)31)26-20(29)19-14(24)7-6-8-15(19)25/h6-8,10,12,16,18H,9,11H2,1-5H3,(H,26,29)(H,27,32)(H,30,31)
• InChIKey: HGHVYWQXWYMQRO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid?

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid (CID 22397911) is 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid.

What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid?

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid is CC(C)CC(NC(=O)OC(C)(C)C)c1cc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)on1.

What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid?

The InChIKey is HGHVYWQXWYMQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O6/c1-12(2)9-16(27-22(32)33-23(3,4)5)17-10-13(34-28-17)11-18(21(30)31)26-20(29)19-14(24)7-6-8-15(19)25/h6-8,10,12,16,18H,9,11H2,1-5H3,(H,26,29)(H,27,32)(H,30,31).

What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid?

2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 514.41 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 22397911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).