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

C25H27ClN2O4S — CID 156850102

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

3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156850102) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 156850102
• Molecular Formula: C25H27ClN2O4S
• Molecular Weight: 487.02 g/mol
• Exact Mass: 486.14
• IUPAC Name: 3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: Cc1ccc(-c2nc(N(CCC(=O)O)Cc3cccc4c3OCO4)sc2CC(C)C)cc1Cl
• InChI: InChI=1S/C25H27ClN2O4S/c1-15(2)11-21-23(17-8-7-16(3)19(26)12-17)27-25(33-21)28(10-9-22(29)30)13-18-5-4-6-20-24(18)32-14-31-20/h4-8,12,15H,9-11,13-14H2,1-3H3,(H,29,30)
• InChIKey: MIGYZUPLIQTEJJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156850102) is 3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

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

The canonical SMILES for 3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is Cc1ccc(-c2nc(N(CCC(=O)O)Cc3cccc4c3OCO4)sc2CC(C)C)cc1Cl.

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

The InChIKey is MIGYZUPLIQTEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-15(2)11-21-23(17-8-7-16(3)19(26)12-17)27-25(33-21)28(10-9-22(29)30)13-18-5-4-6-20-24(18)32-14-31-20/h4-8,12,15H,9-11,13-14H2,1-3H3,(H,29,30).

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

3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 487.02 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156850102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).