2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H21N3O3S — CID 66372818

IUPAC2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)(C)N(C)C(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H21N3O3S/c1-6-13(3,4)16(5)12(19)14-8(2)10-15-9(7-20-10)11(17)18/h7-8H,6H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyCSCRFJJUOPUOLK-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.73
Rot. Bonds5

About 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372818) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372818
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)(C)N(C)C(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H21N3O3S/c1-6-13(3,4)16(5)12(19)14-8(2)10-15-9(7-20-10)11(17)18/h7-8H,6H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyCSCRFJJUOPUOLK-UHFFFAOYSA-N
XLogP2.73
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372952
2-[1-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374134
2-[1-[[cyclobutylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374345
2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 77135788
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431
2-[1-[(2-propoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114018222
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617
2-[1-[(2-amino-2-cyclopropylpropanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379039
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372818) is 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CCC(C)(C)N(C)C(=O)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CSCRFJJUOPUOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-6-13(3,4)16(5)12(19)14-8(2)10-15-9(7-20-10)11(17)18/h7-8H,6H2,1-5H3,(H,14,19)(H,17,18).
What are the key properties of 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).