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

C13H20N2O4S — CID 66137390

IUPAC3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)Nc1cc(C(C)(C)C)no1
InChIInChI=1S/C13H20N2O4S/c1-8(5-12(17)18)20-7-10(16)14-11-6-9(15-19-11)13(2,3)4/h6,8H,5,7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyUJHLQEDGEZZMNN-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.51
Rot. Bonds6

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

3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66137390) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66137390
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)Nc1cc(C(C)(C)C)no1
InChIInChI=1S/C13H20N2O4S/c1-8(5-12(17)18)20-7-10(16)14-11-6-9(15-19-11)13(2,3)4/h6,8H,5,7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyUJHLQEDGEZZMNN-UHFFFAOYSA-N
XLogP2.51
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223074
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
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7604693
(2R)-2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethoxy]propanoic acid
CID 104875003
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)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
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27548922

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 66137390) is 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)Nc1cc(C(C)(C)C)no1.
What is the InChIKey of 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is UJHLQEDGEZZMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8(5-12(17)18)20-7-10(16)14-11-6-9(15-19-11)13(2,3)4/h6,8H,5,7H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66137390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).