3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid

C12H19NO2S — CID 116891257

IUPAC3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid
SMILESCC(C)Cc1nc(C(C(=O)O)C(C)C)cs1
InChIInChI=1S/C12H19NO2S/c1-7(2)5-10-13-9(6-16-10)11(8(3)4)12(14)15/h6-8,11H,5H2,1-4H3,(H,14,15)
InChIKeyDJZBBGKAXAOIOU-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.17
Rot. Bonds5

About 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid

3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 116891257) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid
PubChem CID116891257
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid
SMILESCC(C)Cc1nc(C(C(=O)O)C(C)C)cs1
InChIInChI=1S/C12H19NO2S/c1-7(2)5-10-13-9(6-16-10)11(8(3)4)12(14)15/h6-8,11H,5H2,1-4H3,(H,14,15)
InChIKeyDJZBBGKAXAOIOU-UHFFFAOYSA-N
XLogP3.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methylpropyl)-1,3-thiazol-4-yl]ethanamine
CID 64544064
4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256826
2-methyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pentan-3-one
CID 70064429
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 116969697
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
CID 99702625
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxypropanoic acid
CID 79819859
1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355020
methyl 3-methyl-2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]butanoate
CID 116969733
(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanamide
CID 119897401
2-(fluoromethyl)-4-propan-2-yl-1,3-thiazole
CID 22949810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid (CID 116891257) is 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid is CC(C)Cc1nc(C(C(=O)O)C(C)C)cs1.
What is the InChIKey of 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is DJZBBGKAXAOIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-7(2)5-10-13-9(6-16-10)11(8(3)4)12(14)15/h6-8,11H,5H2,1-4H3,(H,14,15).
What are the key properties of 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid?
3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 241.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 116891257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).