3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid

C24H27ClN2O3S — CID 156849565

About 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid

3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid (PubChem CID 156849565) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
• PubChem CID: 156849565
• Molecular Formula: C24H27ClN2O3S
• Molecular Weight: 459.01 g/mol
• Exact Mass: 458.14
• IUPAC Name: 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2nc(N(CCC(=O)O)Cc3ccccc3O)sc2CC(C)C)cc1Cl
• InChI: InChI=1S/C24H27ClN2O3S/c1-15(2)12-21-23(17-9-8-16(3)19(25)13-17)26-24(31-21)27(11-10-22(29)30)14-18-6-4-5-7-20(18)28/h4-9,13,15,28H,10-12,14H2,1-3H3,(H,29,30)
• InChIKey: XHWHKAFDHMYGOX-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 73.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.01
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid?

The IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid (CID 156849565) is 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid is Cc1ccc(-c2nc(N(CCC(=O)O)Cc3ccccc3O)sc2CC(C)C)cc1Cl.

What is the InChIKey of 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid?

The InChIKey is XHWHKAFDHMYGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-15(2)12-21-23(17-9-8-16(3)19(25)13-17)26-24(31-21)27(11-10-22(29)30)14-18-6-4-5-7-20(18)28/h4-9,13,15,28H,10-12,14H2,1-3H3,(H,29,30).

What are the key properties of 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid?

3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid has a molecular weight of 459.01 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 156849565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).