2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid

C13H21N3O3S — CID 79801901

IUPAC2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NC(C)c1sc(C)nc1C)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-6-13(5,11(17)18)16-12(19)15-8(3)10-7(2)14-9(4)20-10/h8H,6H2,1-5H3,(H,17,18)(H2,15,16,19)
InChIKeyGGEWKETWJHKIIT-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.37
Rot. Bonds5

About 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid

2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid (PubChem CID 79801901) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid
PubChem CID79801901
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NC(C)c1sc(C)nc1C)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-6-13(5,11(17)18)16-12(19)15-8(3)10-7(2)14-9(4)20-10/h8H,6H2,1-5H3,(H,17,18)(H2,15,16,19)
InChIKeyGGEWKETWJHKIIT-UHFFFAOYSA-N
XLogP2.37
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927798
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47329251
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62822382
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757573
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 82238393
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
2-cyano-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylbutanamide
CID 113270257
2-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 63681437
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide
CID 54963072
2-cyano-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
CID 61074520
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801430
1-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446585

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid (CID 79801901) is 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)NC(C)c1sc(C)nc1C)C(=O)O.
What is the InChIKey of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid?
The InChIKey is GGEWKETWJHKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-6-13(5,11(17)18)16-12(19)15-8(3)10-7(2)14-9(4)20-10/h8H,6H2,1-5H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid?
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79801901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).