2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid

C10H14N2O3S — CID 65300245

IUPAC2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid
SMILESCC(C)(CC(=O)NCc1nccs1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-10(2,9(14)15)5-7(13)12-6-8-11-3-4-16-8/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOHAQWPMBIFISOS-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.26
Rot. Bonds5

About 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid

2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid (PubChem CID 65300245) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid
PubChem CID65300245
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid
SMILESCC(C)(CC(=O)NCc1nccs1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-10(2,9(14)15)5-7(13)12-6-8-11-3-4-16-8/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOHAQWPMBIFISOS-UHFFFAOYSA-N
XLogP1.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid (CID 65300245) is 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid is CC(C)(CC(=O)NCc1nccs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid?
The InChIKey is OHAQWPMBIFISOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-10(2,9(14)15)5-7(13)12-6-8-11-3-4-16-8/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid?
2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-(1,3-thiazol-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 65300245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).