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

C11H16N2O3S — CID 16785815

IUPAC2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H16N2O3S/c1-11(2,3)5-8(14)13-10-12-7(6-17-10)4-9(15)16/h6H,4-5H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyRTVQDVQCMPHRJU-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.14
Rot. Bonds4

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

2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 16785815) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID16785815
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H16N2O3S/c1-11(2,3)5-8(14)13-10-12-7(6-17-10)4-9(15)16/h6H,4-5H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyRTVQDVQCMPHRJU-UHFFFAOYSA-N
XLogP2.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 86062633
5-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 2814005
2-[2-[[2-(2-methoxyethoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170611
2-[2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 60708471
2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 115909600
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetic acid
CID 45388130
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221
2-[2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10638013
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 113462949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid (CID 16785815) is 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid is CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RTVQDVQCMPHRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(2,3)5-8(14)13-10-12-7(6-17-10)4-9(15)16/h6H,4-5H2,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 16785815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).