2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid

C22H21NO4S — CID 158504441

IUPAC2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid
SMILESCC(COc1ccccc1)(CC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C22H21NO4S/c1-22(21(25)26,15-27-19-10-6-3-7-11-19)13-18(24)12-17-14-28-20(23-17)16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,25,26)
InChIKeyHKHKSLTWWDCKOG-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.48
Rot. Bonds9

About 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid

2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid (PubChem CID 158504441) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid
PubChem CID158504441
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid
SMILESCC(COc1ccccc1)(CC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C22H21NO4S/c1-22(21(25)26,15-27-19-10-6-3-7-11-19)13-18(24)12-17-14-28-20(23-17)16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,25,26)
InChIKeyHKHKSLTWWDCKOG-UHFFFAOYSA-N
XLogP4.48
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid
CID 158066747
5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 159789278
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
2-(2-phenyl-1,3-thiazol-4-yl)acetohydrazide
CID 2740630
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727
(4-chlorophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8764496
2-[2-[4-[(4-phenylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745304
(4-cyanophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8765857
2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
methyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxybenzoate
CID 7956863
2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
CID 79622789
2-cyclopropyl-2-methyl-4-oxo-5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentanoic acid
CID 162238967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid (CID 158504441) is 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid is CC(COc1ccccc1)(CC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid?
The InChIKey is HKHKSLTWWDCKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-22(21(25)26,15-27-19-10-6-3-7-11-19)13-18(24)12-17-14-28-20(23-17)16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,25,26).
What are the key properties of 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid?
2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid has a molecular weight of 395.48 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid is sourced from PubChem (CID 158504441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).