3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid

C29H29FN2O2S — CID 156849398

About 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849398) has the molecular formula C29H29FN2O2S and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 156849398
• Molecular Formula: C29H29FN2O2S
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.19
• IUPAC Name: 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: CC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H29FN2O2S/c1-20(2)18-26-28(24-10-8-22(9-11-24)23-12-14-25(30)15-13-23)31-29(35-26)32(17-16-27(33)34)19-21-6-4-3-5-7-21/h3-15,20H,16-19H2,1-2H3,(H,33,34)
• InChIKey: DTSGLKCLAPJAPI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849398) is 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(-c2ccc(F)cc2)cc1.

What is the InChIKey of 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is DTSGLKCLAPJAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O2S/c1-20(2)18-26-28(24-10-8-22(9-11-24)23-12-14-25(30)15-13-23)31-29(35-26)32(17-16-27(33)34)19-21-6-4-3-5-7-21/h3-15,20H,16-19H2,1-2H3,(H,33,34).

What are the key properties of 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?

3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 488.63 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).