4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid

C13H19NO4S — CID 67209286

IUPAC4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid
SMILESCc1nc(CC(CC(=O)OC(C)(C)C)C(=O)O)cs1
InChIInChI=1S/C13H19NO4S/c1-8-14-10(7-19-8)5-9(12(16)17)6-11(15)18-13(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyGLDPLTMNPYZDAK-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.43
Rot. Bonds5

About 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid

4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid (PubChem CID 67209286) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid
PubChem CID67209286
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid
SMILESCc1nc(CC(CC(=O)OC(C)(C)C)C(=O)O)cs1
InChIInChI=1S/C13H19NO4S/c1-8-14-10(7-19-8)5-9(12(16)17)6-11(15)18-13(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyGLDPLTMNPYZDAK-UHFFFAOYSA-N
XLogP2.43
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid
CID 158930446
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
CID 103973317
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 162411995
5-O-tert-butyl 1-O-methyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanedioate
CID 20796022
ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate
CID 153388762
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
CID 167414677
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
CID 146584073
(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 63307024

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid (CID 67209286) is 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid is Cc1nc(CC(CC(=O)OC(C)(C)C)C(=O)O)cs1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid?
The InChIKey is GLDPLTMNPYZDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-8-14-10(7-19-8)5-9(12(16)17)6-11(15)18-13(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid?
4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid has a molecular weight of 285.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 67209286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).