[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate

C28H36FNO6 — CID 158905437

About [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate

[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate (PubChem CID 158905437) has the molecular formula C28H36FNO6 and a molecular weight of 501.60 g/mol. Its IUPAC name is [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
• PubChem CID: 158905437
• Molecular Formula: C28H36FNO6
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.25
• IUPAC Name: [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
• SMILES: COc1ccnc(C(=O)C[C@H](C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2C)C(C)C)c1OC(=O)C(C)C
• InChI: InChI=1S/C28H36FNO6/c1-15(2)22(28(33)35-19(7)18(6)21-10-9-20(29)13-17(21)5)14-23(31)25-26(36-27(32)16(3)4)24(34-8)11-12-30-25/h9-13,15-16,18-19,22H,14H2,1-8H3/t18-,19+,22-/m0/s1
• InChIKey: JFZHWKVQKAAMCM-JQVVWYNYSA-N
• XLogP: 5.68
• TPSA: 91.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate?

The IUPAC name of [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate (CID 158905437) is [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate.

What is the SMILES notation for [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate?

The canonical SMILES for [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate is COc1ccnc(C(=O)C[C@H](C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2C)C(C)C)c1OC(=O)C(C)C.

What is the InChIKey of [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate?

The InChIKey is JFZHWKVQKAAMCM-JQVVWYNYSA-N. The full InChI is InChI=1S/C28H36FNO6/c1-15(2)22(28(33)35-19(7)18(6)21-10-9-20(29)13-17(21)5)14-23(31)25-26(36-27(32)16(3)4)24(34-8)11-12-30-25/h9-13,15-16,18-19,22H,14H2,1-8H3/t18-,19+,22-/m0/s1.

What are the key properties of [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate?

[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 501.60 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 158905437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).