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

C12H19N3O3S — CID 66374035

IUPAC2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCNCC(C)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-3-13-6-8(2)11(16)14-5-4-10-15-9(7-19-10)12(17)18/h7-8,13H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyODEOERKLSWNNKQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.75
Rot. Bonds8

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

2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374035) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374035
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCNCC(C)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-3-13-6-8(2)11(16)14-5-4-10-15-9(7-19-10)12(17)18/h7-8,13H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyODEOERKLSWNNKQ-UHFFFAOYSA-N
XLogP0.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 116678321
2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372628
2-[2-(2-methylpropoxycarbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373321
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374035) is 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CCNCC(C)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ODEOERKLSWNNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-13-6-8(2)11(16)14-5-4-10-15-9(7-19-10)12(17)18/h7-8,13H,3-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).