methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate

C8H12N2O2S — CID 79848838

IUPACmethyl 3-amino-3-(1,3-thiazol-2-yl)butanoate
SMILESCOC(=O)CC(C)(N)c1nccs1
InChIInChI=1S/C8H12N2O2S/c1-8(9,5-6(11)12-2)7-10-3-4-13-7/h3-4H,5,9H2,1-2H3
InChIKeyCKHZTWXSUAFTHY-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.88
Rot. Bonds3

About methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate

methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate (PubChem CID 79848838) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(1,3-thiazol-2-yl)butanoate
PubChem CID79848838
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Namemethyl 3-amino-3-(1,3-thiazol-2-yl)butanoate
SMILESCOC(=O)CC(C)(N)c1nccs1
InChIInChI=1S/C8H12N2O2S/c1-8(9,5-6(11)12-2)7-10-3-4-13-7/h3-4H,5,9H2,1-2H3
InChIKeyCKHZTWXSUAFTHY-UHFFFAOYSA-N
XLogP0.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate
CID 116987083
methyl (3S)-3-amino-3-pyridin-4-ylbutanoate
CID 97049448
(2R)-2-amino-2-(1,3-thiazol-2-yl)propanoic acid
CID 66644727
4-amino-3-methyl-3-(1,3-thiazol-2-yl)butanoic acid
CID 66098936
methyl 2-(2-methylpropylamino)-2-(1,3-thiazol-2-yl)propanoate
CID 64990980
ethane;2-(2-methylbutan-2-yl)-1,3-thiazole
CID 143011926
methyl 3-[methyl-[2-(1,3-thiazol-2-yl)propan-2-ylsulfamoyl]amino]propanoate
CID 103731373
methyl 3-(1,3-thiazol-2-ylamino)propanoate
CID 60658875
2-(2-methoxypropan-2-yl)-1,3-thiazole;1-(1,3-thiazol-2-yl)ethanone
CID 160500283
ethyl 2-hydroxy-2-phenyl-2-(1,3-thiazol-2-yl)acetate
CID 121000290
2-methyl-2-(1,3-thiazol-2-yl)butanoic acid
CID 130545087
2-(2-methylpropylamino)-2-(1,3-thiazol-2-yl)propanoic acid
CID 64990979

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate?
The IUPAC name of methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate (CID 79848838) is methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate?
The canonical SMILES for methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate is COC(=O)CC(C)(N)c1nccs1.
What is the InChIKey of methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate?
The InChIKey is CKHZTWXSUAFTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-8(9,5-6(11)12-2)7-10-3-4-13-7/h3-4H,5,9H2,1-2H3.
What are the key properties of methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate?
methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate has a molecular weight of 200.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 79848838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).