3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid

C13H19NO4S — CID 82155441

IUPAC3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid
SMILESCc1nc(C(C)(C)C(C)(C)C(=O)O)sc1CC(=O)O
InChIInChI=1S/C13H19NO4S/c1-7-8(6-9(15)16)19-10(14-7)12(2,3)13(4,5)11(17)18/h6H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyDNWYMZRRTQLHBX-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.47
Rot. Bonds5

About 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid

3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid (PubChem CID 82155441) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid
PubChem CID82155441
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid
SMILESCc1nc(C(C)(C)C(C)(C)C(=O)O)sc1CC(=O)O
InChIInChI=1S/C13H19NO4S/c1-7-8(6-9(15)16)19-10(14-7)12(2,3)13(4,5)11(17)18/h6H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyDNWYMZRRTQLHBX-UHFFFAOYSA-N
XLogP2.47
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid (CID 82155441) is 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid is Cc1nc(C(C)(C)C(C)(C)C(=O)O)sc1CC(=O)O.
What is the InChIKey of 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid?
The InChIKey is DNWYMZRRTQLHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-7-8(6-9(15)16)19-10(14-7)12(2,3)13(4,5)11(17)18/h6H2,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid?
3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 82155441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).