(3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C23H24ClN3O6 — CID 118191712

About (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 118191712) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 118191712
• Molecular Formula: C23H24ClN3O6
• Molecular Weight: 473.91 g/mol
• Exact Mass: 473.14
• IUPAC Name: (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)o1
• InChI: InChI=1S/C23H24ClN3O6/c1-23(2,3)33-22(30)25-16(13-20(28)29)12-19-26-27-21(32-19)14-4-8-17(9-5-14)31-18-10-6-15(24)7-11-18/h4-11,16H,12-13H2,1-3H3,(H,25,30)(H,28,29)/t16-/m1/s1
• InChIKey: KSWGPNAMYICYDH-MRXNPFEDSA-N
• XLogP: 5.09
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.91
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 118191712) is (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)o1.

What is the InChIKey of (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is KSWGPNAMYICYDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClN3O6/c1-23(2,3)33-22(30)25-16(13-20(28)29)12-19-26-27-21(32-19)14-4-8-17(9-5-14)31-18-10-6-15(24)7-11-18/h4-11,16H,12-13H2,1-3H3,(H,25,30)(H,28,29)/t16-/m1/s1.

What are the key properties of (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

(3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 473.91 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 118191712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).