2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C13H20N2O4S — CID 81223074

IUPAC2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)Nc1cc(C(C)(C)C)no1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-12(2,3)8-6-10(19-15-8)14-9(16)7-20-13(4,5)11(17)18/h6H,7H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyXHGKMWOXEZCUKS-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81223074) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81223074
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)Nc1cc(C(C)(C)C)no1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-12(2,3)8-6-10(19-15-8)14-9(16)7-20-13(4,5)11(17)18/h6H,7H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyXHGKMWOXEZCUKS-UHFFFAOYSA-N
XLogP2.51
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137390
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66105148
3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466444
2-(4-aminophenyl)sulfanyl-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
CID 43299010
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 7630749
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 17437229
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42115494
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
CID 28602799
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
CID 7630825
N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
CID 67953791
N-(3-tert-butyl-1,2-oxazol-5-yl)-4,4,4-trifluorobutanamide
CID 155823225
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18776443

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81223074) is 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(C)(SCC(=O)Nc1cc(C(C)(C)C)no1)C(=O)O.
What is the InChIKey of 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is XHGKMWOXEZCUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-12(2,3)8-6-10(19-15-8)14-9(16)7-20-13(4,5)11(17)18/h6H,7H2,1-5H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81223074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).