3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid

C12H20N2O2S — CID 103488595

IUPAC3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCCCC(C)(C)Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H20N2O2S/c1-4-7-12(2,3)14-11-13-9(8-17-11)5-6-10(15)16/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyQLAABSWFTWGOLE-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.15
Rot. Bonds7

About 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103488595) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103488595
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCCCC(C)(C)Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H20N2O2S/c1-4-7-12(2,3)14-11-13-9(8-17-11)5-6-10(15)16/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyQLAABSWFTWGOLE-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid 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

4-[(4-ethyl-1,3-thiazol-2-yl)amino]-4-methylpentanoic acid
CID 62963353
3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488181
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486836
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944
3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 114137997
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486023
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
3-[2-[(3-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 107415776

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid (CID 103488595) is 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid is CCCC(C)(C)Nc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is QLAABSWFTWGOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-7-12(2,3)14-11-13-9(8-17-11)5-6-10(15)16/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 256.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103488595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).