3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C26H28ClNO5S — CID 129094446

About 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 129094446) has the molecular formula C26H28ClNO5S and a molecular weight of 502.03 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 129094446
• Molecular Formula: C26H28ClNO5S
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.14
• IUPAC Name: 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: COc1ccc(OCC(=O)C(C)(C)C)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
• InChI: InChI=1S/C26H28ClNO5S/c1-15-13-28-25(34-15)21(12-24(30)31)17-8-16(9-18(27)10-17)20-11-19(6-7-22(20)32-5)33-14-23(29)26(2,3)4/h6-11,13,21H,12,14H2,1-5H3,(H,30,31)
• InChIKey: HTBSKMNIYUACDN-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The IUPAC name of 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 129094446) is 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

What is the SMILES notation for 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The canonical SMILES for 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(OCC(=O)C(C)(C)C)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1.

What is the InChIKey of 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The InChIKey is HTBSKMNIYUACDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5S/c1-15-13-28-25(34-15)21(12-24(30)31)17-8-16(9-18(27)10-17)20-11-19(6-7-22(20)32-5)33-14-23(29)26(2,3)4/h6-11,13,21H,12,14H2,1-5H3,(H,30,31).

What are the key properties of 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 502.03 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 129094446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).