2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid

C9H14N2O3S — CID 106380983

IUPAC2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
SMILESCC(C)(CNCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-9(2,7(12)13)5-10-3-6-4-15-8(14)11-6/h4,10H,3,5H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyWNRKQNNGQNACFC-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.64
Rot. Bonds5

About 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid

2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid (PubChem CID 106380983) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
PubChem CID106380983
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
SMILESCC(C)(CNCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-9(2,7(12)13)5-10-3-6-4-15-8(14)11-6/h4,10H,3,5H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyWNRKQNNGQNACFC-UHFFFAOYSA-N
XLogP0.64
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanoic acid
CID 106382333
3-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
CID 43354850
2-Methyl-3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
CID 62675150
2-Amino-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
CID 65443409
2,2-Dimethyl-3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
CID 81367167
3-[methyl-[(2-oxo-3H-1,3-thiazol-4-yl)methylsulfamoyl]amino]propanoic acid
CID 106379595
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379990
methyl 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380654
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380666
ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380668
ethyl 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380695
methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106380780

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid (CID 106380983) is 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid is CC(C)(CNCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid?
The InChIKey is WNRKQNNGQNACFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-9(2,7(12)13)5-10-3-6-4-15-8(14)11-6/h4,10H,3,5H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid?
2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid has a molecular weight of 230.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 106380983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).