2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H19N3O3S — CID 63630344

IUPAC2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCNCC(C)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H19N3O3S/c1-4-13-5-7(2)11(16)14-6-9-15-8(3)10(19-9)12(17)18/h7,13H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyRFEHNBYVGIAELN-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.01
Rot. Bonds7

About 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63630344) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63630344
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCNCC(C)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H19N3O3S/c1-4-13-5-7(2)11(16)14-6-9-15-8(3)10(19-9)12(17)18/h7,13H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyRFEHNBYVGIAELN-UHFFFAOYSA-N
XLogP1.01
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63630344) is 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCNCC(C)C(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RFEHNBYVGIAELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-13-5-7(2)11(16)14-6-9-15-8(3)10(19-9)12(17)18/h7,13H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63630344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).