4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C27H28FN3O6 — CID 175585619

About 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175585619) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 175585619
• Molecular Formula: C27H28FN3O6
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)Cc1cc(-c2ccccc2)ccc1Oc1ncc(C(N)=O)cc1F
• InChI: InChI=1S/C27H28FN3O6/c1-27(2,3)37-26(35)31-20(14-23(32)33)12-18-11-17(16-7-5-4-6-8-16)9-10-22(18)36-25-21(28)13-19(15-30-25)24(29)34/h4-11,13,15,20H,12,14H2,1-3H3,(H2,29,34)(H,31,35)(H,32,33)
• InChIKey: VFVQJWQVVWPNAA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 140.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175585619) is 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)Cc1cc(-c2ccccc2)ccc1Oc1ncc(C(N)=O)cc1F.

What is the InChIKey of 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is VFVQJWQVVWPNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O6/c1-27(2,3)37-26(35)31-20(14-23(32)33)12-18-11-17(16-7-5-4-6-8-16)9-10-22(18)36-25-21(28)13-19(15-30-25)24(29)34/h4-11,13,15,20H,12,14H2,1-3H3,(H2,29,34)(H,31,35)(H,32,33).

What are the key properties of 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 509.53 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175585619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).