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

C12H20N2O2S — CID 80576122

IUPAC2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(CC)(CC)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H20N2O2S/c1-4-12(5-2,6-3)14-11-13-9(8-17-11)7-10(15)16/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyMSILCJJJBRQRAK-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.15
Rot. Bonds7

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

2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 80576122) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID80576122
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(CC)(CC)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H20N2O2S/c1-4-12(5-2,6-3)14-11-13-9(8-17-11)7-10(15)16/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyMSILCJJJBRQRAK-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

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Related Compounds

ethyl 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetate
CID 80576123
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
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-(propylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16777075
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-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-[2-(methylsulfamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 114805146
2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576968
2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid (CID 80576122) is 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid is CCC(CC)(CC)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MSILCJJJBRQRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-12(5-2,6-3)14-11-13-9(8-17-11)7-10(15)16/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic 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 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80576122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).