2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

C12H16N2O5S — CID 69475637

IUPAC2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)NCC(=O)O)c(C(=O)O)s1
InChIInChI=1S/C12H16N2O5S/c1-12(2,3)11-14-6(9(20-11)10(18)19)4-7(15)13-5-8(16)17/h4-5H2,1-3H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeyUFKKRHHZSUZDLJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.88
Rot. Bonds5

About 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69475637) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69475637
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)NCC(=O)O)c(C(=O)O)s1
InChIInChI=1S/C12H16N2O5S/c1-12(2,3)11-14-6(9(20-11)10(18)19)4-7(15)13-5-8(16)17/h4-5H2,1-3H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeyUFKKRHHZSUZDLJ-UHFFFAOYSA-N
XLogP0.88
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 69475637) is 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CC(=O)NCC(=O)O)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is UFKKRHHZSUZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-12(2,3)11-14-6(9(20-11)10(18)19)4-7(15)13-5-8(16)17/h4-5H2,1-3H3,(H,13,15)(H,16,17)(H,18,19).
What are the key properties of 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69475637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).