2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

C14H22N2O4S — CID 69476057

IUPAC2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(CO)NC(=O)Cc1nc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-13(2,3)12-15-8(10(21-12)11(19)20)6-9(18)16-14(4,5)7-17/h17H,6-7H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyLKJBDIVYQRMNQJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.57
Rot. Bonds5

About 2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69476057) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69476057
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(CO)NC(=O)Cc1nc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-13(2,3)12-15-8(10(21-12)11(19)20)6-9(18)16-14(4,5)7-17/h17H,6-7H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyLKJBDIVYQRMNQJ-UHFFFAOYSA-N
XLogP1.57
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.57
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-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 69476057) is 2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is CC(C)(CO)NC(=O)Cc1nc(C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LKJBDIVYQRMNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-13(2,3)12-15-8(10(21-12)11(19)20)6-9(18)16-14(4,5)7-17/h17H,6-7H2,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 1.57, 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-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69476057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).