3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid

C13H20N2O4S — CID 60825444

IUPAC3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
SMILESCc1csc(=O)n1CC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H20N2O4S/c1-9-8-20-12(19)14(9)7-10(16)15(13(2,3)4)6-5-11(17)18/h8H,5-7H2,1-4H3,(H,17,18)
InChIKeyRJOANTGGGFPQMX-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.32
Rot. Bonds5

About 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid

3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid (PubChem CID 60825444) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
PubChem CID60825444
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid
SMILESCc1csc(=O)n1CC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H20N2O4S/c1-9-8-20-12(19)14(9)7-10(16)15(13(2,3)4)6-5-11(17)18/h8H,5-7H2,1-4H3,(H,17,18)
InChIKeyRJOANTGGGFPQMX-UHFFFAOYSA-N
XLogP1.32
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid (CID 60825444) is 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid is Cc1csc(=O)n1CC(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid?
The InChIKey is RJOANTGGGFPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-8-20-12(19)14(9)7-10(16)15(13(2,3)4)6-5-11(17)18/h8H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid?
3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 60825444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).