3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid

C12H18N2O4S — CID 43467608

IUPAC3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
SMILESCc1csc(=O)n1CC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N2O4S/c1-7-6-19-11(18)14(7)5-8(15)13-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyIUIJVTNJQWYDEE-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.83
Rot. Bonds4

About 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid

3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid (PubChem CID 43467608) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
PubChem CID43467608
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
SMILESCc1csc(=O)n1CC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N2O4S/c1-7-6-19-11(18)14(7)5-8(15)13-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyIUIJVTNJQWYDEE-UHFFFAOYSA-N
XLogP0.83
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid (CID 43467608) is 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid is Cc1csc(=O)n1CC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
The InChIKey is IUIJVTNJQWYDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7-6-19-11(18)14(7)5-8(15)13-9(10(16)17)12(2,3)4/h6,9H,5H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid?
3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43467608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).