2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid

C12H20N2O2S — CID 83147221

IUPAC2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(CNc1nc(CC(=O)O)cs1)C(C)(C)C
InChIInChI=1S/C12H20N2O2S/c1-8(12(2,3)4)6-13-11-14-9(7-17-11)5-10(15)16/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyTUWGXOMKDZIYFT-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.86
Rot. Bonds5

About 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 83147221) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID83147221
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(CNc1nc(CC(=O)O)cs1)C(C)(C)C
InChIInChI=1S/C12H20N2O2S/c1-8(12(2,3)4)6-13-11-14-9(7-17-11)5-10(15)16/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyTUWGXOMKDZIYFT-UHFFFAOYSA-N
XLogP2.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576968
2-[2-(2-acetamidopropylamino)-1,3-thiazol-4-yl]acetic acid
CID 84761781
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106044576
2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16785815
2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 124512662
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
methyl 2-[2-(2-phenylpropylamino)-1,3-thiazol-4-yl]acetate
CID 104592481
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-[2-(methylsulfamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 114805146

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid (CID 83147221) is 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid is CC(CNc1nc(CC(=O)O)cs1)C(C)(C)C.
What is the InChIKey of 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is TUWGXOMKDZIYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(12(2,3)4)6-13-11-14-9(7-17-11)5-10(15)16/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 256.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 83147221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).