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

C28H34FN3O6 — CID 67380209

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

(3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 67380209) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is (3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 67380209
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: (3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: CCOc1cccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@](C)(O)C(C)(C)C)n(-c3ccccc3F)n2)c1
• InChI: InChI=1S/C28H34FN3O6/c1-6-37-19-11-9-10-18(14-19)21(16-25(33)34)30-26(35)22-15-24(38-17-28(5,36)27(2,3)4)32(31-22)23-13-8-7-12-20(23)29/h7-15,21,36H,6,16-17H2,1-5H3,(H,30,35)(H,33,34)/t21-,28-/m0/s1
• InChIKey: PINKNBGCWIWPBA-KMRXNPHXSA-N
• XLogP: 4.53
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 67380209) is (3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CCOc1cccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@](C)(O)C(C)(C)C)n(-c3ccccc3F)n2)c1.

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

The InChIKey is PINKNBGCWIWPBA-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-6-37-19-11-9-10-18(14-19)21(16-25(33)34)30-26(35)22-15-24(38-17-28(5,36)27(2,3)4)32(31-22)23-13-8-7-12-20(23)29/h7-15,21,36H,6,16-17H2,1-5H3,(H,30,35)(H,33,34)/t21-,28-/m0/s1.

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

(3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 527.59 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67380209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).