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

C25H26Cl2FN3O5 — CID 67362837

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

(3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 67362837) has the molecular formula C25H26Cl2FN3O5 and a molecular weight of 538.40 g/mol. Its IUPAC name is (3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 67362837
• Molecular Formula: C25H26Cl2FN3O5
• Molecular Weight: 538.40 g/mol
• Exact Mass: 537.12
• IUPAC Name: (3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)[C@](C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2Cl)nn1-c1ccccc1F
• InChI: InChI=1S/C25H26Cl2FN3O5/c1-14(2)25(3,35)13-36-21-11-19(30-31(21)20-10-5-4-9-17(20)28)24(34)29-18(12-22(32)33)15-7-6-8-16(26)23(15)27/h4-11,14,18,35H,12-13H2,1-3H3,(H,29,34)(H,32,33)/t18-,25+/m0/s1
• InChIKey: QKQCAJODYDYTJS-AVRWGWEMSA-N
• XLogP: 5.05
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 67362837) is (3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CC(C)[C@](C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2Cl)nn1-c1ccccc1F.

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

The InChIKey is QKQCAJODYDYTJS-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O5/c1-14(2)25(3,35)13-36-21-11-19(30-31(21)20-10-5-4-9-17(20)28)24(34)29-18(12-22(32)33)15-7-6-8-16(26)23(15)27/h4-11,14,18,35H,12-13H2,1-3H3,(H,29,34)(H,32,33)/t18-,25+/m0/s1.

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

(3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 538.40 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67362837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).