2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H19N3O3S — CID 77135788

IUPAC2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)C(N)C(C)(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-6(10-15-7(5-19-10)11(17)18)14-9(16)8(13)12(2,3)4/h5-6,8H,13H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyYUNPYJAVSWVQBV-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.39
Rot. Bonds4

About 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77135788) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77135788
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)C(N)C(C)(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-6(10-15-7(5-19-10)11(17)18)14-9(16)8(13)12(2,3)4/h5-6,8H,13H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyYUNPYJAVSWVQBV-UHFFFAOYSA-N
XLogP1.39
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379821
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895
2-[1-[(2-amino-2-cyclopropylpropanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379039
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720233
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617
2-[1-(thiadiazole-5-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378842
2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372818
2-[1-(sulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114958949
2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 171713637
(2S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-amino-3,3-dimethylbutanamide
CID 64557720
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 77135788) is 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)C(N)C(C)(C)C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YUNPYJAVSWVQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-6(10-15-7(5-19-10)11(17)18)14-9(16)8(13)12(2,3)4/h5-6,8H,13H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77135788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).