ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H29F2NO5 — CID 171826263

About ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 171826263) has the molecular formula C24H29F2NO5 and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 171826263
• Molecular Formula: C24H29F2NO5
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.20
• IUPAC Name: ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c(C)cc(F)cc2O)cc(C)c1F
• InChI: InChI=1S/C24H29F2NO5/c1-7-31-20(29)12-18(27-23(30)32-24(4,5)6)17-10-15(8-14(3)22(17)26)21-13(2)9-16(25)11-19(21)28/h8-11,18,28H,7,12H2,1-6H3,(H,27,30)/t18-/m0/s1
• InChIKey: AKKNNXGKAMKJBI-SFHVURJKSA-N
• XLogP: 5.47
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 171826263) is ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c(C)cc(F)cc2O)cc(C)c1F.

What is the InChIKey of ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is AKKNNXGKAMKJBI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29F2NO5/c1-7-31-20(29)12-18(27-23(30)32-24(4,5)6)17-10-15(8-14(3)22(17)26)21-13(2)9-16(25)11-19(21)28/h8-11,18,28H,7,12H2,1-6H3,(H,27,30)/t18-/m0/s1.

What are the key properties of ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 449.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 171826263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).