3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid

C22H30N2O5S — CID 22494080

About 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22494080) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
• PubChem CID: 22494080
• Molecular Formula: C22H30N2O5S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.19
• IUPAC Name: 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
• SMILES: CCc1nc(C(=O)NC(C)c2cc(CC(OC(C)C)C(=O)O)ccc2OC)c(C)s1
• InChI: InChI=1S/C22H30N2O5S/c1-7-19-24-20(14(5)30-19)21(25)23-13(4)16-10-15(8-9-17(16)28-6)11-18(22(26)27)29-12(2)3/h8-10,12-13,18H,7,11H2,1-6H3,(H,23,25)(H,26,27)
• InChIKey: ITDCHGJNLHGBAX-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?

The IUPAC name of 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid (CID 22494080) is 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid.

What is the SMILES notation for 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?

The canonical SMILES for 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid is CCc1nc(C(=O)NC(C)c2cc(CC(OC(C)C)C(=O)O)ccc2OC)c(C)s1.

What is the InChIKey of 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?

The InChIKey is ITDCHGJNLHGBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-7-19-24-20(14(5)30-19)21(25)23-13(4)16-10-15(8-9-17(16)28-6)11-18(22(26)27)29-12(2)3/h8-10,12-13,18H,7,11H2,1-6H3,(H,23,25)(H,26,27).

What are the key properties of 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?

3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 434.56 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22494080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).