(3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

C27H32FN3O6 — CID 67380157

About (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

(3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 67380157) has the molecular formula C27H32FN3O6 and a molecular weight of 513.57 g/mol. Its IUPAC name is (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 67380157
• Molecular Formula: C27H32FN3O6
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.23
• IUPAC Name: (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: CCOc1ccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@@H](O)C(C)(C)C)n(-c3ccccc3F)n2)cc1
• InChI: InChI=1S/C27H32FN3O6/c1-5-36-18-12-10-17(11-13-18)20(15-25(33)34)29-26(35)21-14-24(37-16-23(32)27(2,3)4)31(30-21)22-9-7-6-8-19(22)28/h6-14,20,23,32H,5,15-16H2,1-4H3,(H,29,35)(H,33,34)/t20-,23+/m0/s1
• InChIKey: RGMCIFINAZENHN-NZQKXSOJSA-N
• XLogP: 4.14
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 67380157) is (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CCOc1ccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@@H](O)C(C)(C)C)n(-c3ccccc3F)n2)cc1.

What is the InChIKey of (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

The InChIKey is RGMCIFINAZENHN-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H32FN3O6/c1-5-36-18-12-10-17(11-13-18)20(15-25(33)34)29-26(35)21-14-24(37-16-23(32)27(2,3)4)31(30-21)22-9-7-6-8-19(22)28/h6-14,20,23,32H,5,15-16H2,1-4H3,(H,29,35)(H,33,34)/t20-,23+/m0/s1.

What are the key properties of (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

(3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 513.57 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67380157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).