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

C12H20N2O2S — CID 103488722

IUPAC3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCCC(CC)CNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H20N2O2S/c1-3-9(4-2)7-13-12-14-10(8-17-12)5-6-11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQYGPOMGZLAQWSL-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.01
Rot. Bonds8

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

3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103488722) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103488722
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCCC(CC)CNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H20N2O2S/c1-3-9(4-2)7-13-12-14-10(8-17-12)5-6-11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQYGPOMGZLAQWSL-UHFFFAOYSA-N
XLogP3.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate
CID 107818852
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576968
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 106347387
3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488181
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487564
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486836

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid (CID 103488722) is 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid is CCC(CC)CNc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is QYGPOMGZLAQWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-9(4-2)7-13-12-14-10(8-17-12)5-6-11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 256.37 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103488722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).