(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid

C27H29F2N3O5 — CID 69496833

About (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (PubChem CID 69496833) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
• PubChem CID: 69496833
• Molecular Formula: C27H29F2N3O5
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.21
• IUPAC Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
• SMILES: CCNC(=O)c1cc(Oc2nc(O[C@H](CC(C)C)C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
• InChI: InChI=1S/C27H29F2N3O5/c1-4-31-24(33)19-10-18(17-7-5-6-16(9-17)14-30)11-20(12-19)36-25-21(28)13-22(29)26(32-25)37-23(27(34)35)8-15(2)3/h5-7,9-13,15,23H,4,8,14,30H2,1-3H3,(H,31,33)(H,34,35)/t23-/m1/s1
• InChIKey: BUWLYOXYAKISMM-HSZRJFAPSA-N
• XLogP: 4.91
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (CID 69496833) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is CCNC(=O)c1cc(Oc2nc(O[C@H](CC(C)C)C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.

What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The InChIKey is BUWLYOXYAKISMM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-4-31-24(33)19-10-18(17-7-5-6-16(9-17)14-30)11-20(12-19)36-25-21(28)13-22(29)26(32-25)37-23(27(34)35)8-15(2)3/h5-7,9-13,15,23H,4,8,14,30H2,1-3H3,(H,31,33)(H,34,35)/t23-/m1/s1.

What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is sourced from PubChem (CID 69496833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).