2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid

C30H36N2O5S — CID 22014052

About 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid

2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 22014052) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 22014052
• Molecular Formula: C30H36N2O5S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid
• SMILES: Cc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cncs2)ccc1C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C30H36N2O5S/c1-20-7-5-6-10-23(20)25-15-22(11-13-24(25)29(34)32-26(17-33)30(35)36)18-37-27(28-16-31-19-38-28)14-12-21-8-3-2-4-9-21/h5-7,10-11,13,15-16,19,21,26-27,33H,2-4,8-9,12,14,17-18H2,1H3,(H,32,34)(H,35,36)
• InChIKey: YCIYPHUMQVXGNW-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid (CID 22014052) is 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid is Cc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cncs2)ccc1C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is YCIYPHUMQVXGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-20-7-5-6-10-23(20)25-15-22(11-13-24(25)29(34)32-26(17-33)30(35)36)18-37-27(28-16-31-19-38-28)14-12-21-8-3-2-4-9-21/h5-7,10-11,13,15-16,19,21,26-27,33H,2-4,8-9,12,14,17-18H2,1H3,(H,32,34)(H,35,36).

What are the key properties of 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid?

2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 536.69 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22014052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).