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

C28H34FN3O6 — CID 90096121

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

(3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 90096121) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is (3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 90096121
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: (3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: CCc1cc(OC)ccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@@H](O)C(C)(C)C)n(-c2ccccc2F)n1
• InChI: InChI=1S/C28H34FN3O6/c1-6-17-13-18(37-5)11-12-19(17)21(15-26(34)35)30-27(36)22-14-25(38-16-24(33)28(2,3)4)32(31-22)23-10-8-7-9-20(23)29/h7-14,21,24,33H,6,15-16H2,1-5H3,(H,30,36)(H,34,35)/t21-,24+/m0/s1
• InChIKey: AUSZNZYOZXJSQE-XUZZJYLKSA-N
• XLogP: 4.31
• 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	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 90096121) is (3S)-3-(2-ethyl-4-methoxyphenyl)-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-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CCc1cc(OC)ccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@@H](O)C(C)(C)C)n(-c2ccccc2F)n1.

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

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

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

(3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 527.59 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-ethyl-4-methoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90096121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).