2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate

C11H16N2O3S — CID 3929718

IUPAC2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
SMILESCC(C)COC(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C11H16N2O3S/c1-8(2)7-16-10(15)4-3-9(14)13-11-12-5-6-17-11/h5-6,8H,3-4,7H2,1-2H3,(H,12,13,14)
InChIKeyHDUCEAFKUOCGGU-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.06
Rot. Bonds6

About 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate

2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate (PubChem CID 3929718) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
PubChem CID3929718
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
SMILESCC(C)COC(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C11H16N2O3S/c1-8(2)7-16-10(15)4-3-9(14)13-11-12-5-6-17-11/h5-6,8H,3-4,7H2,1-2H3,(H,12,13,14)
InChIKeyHDUCEAFKUOCGGU-UHFFFAOYSA-N
XLogP2.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The IUPAC name of 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate (CID 3929718) is 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate.
What is the SMILES notation for 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The canonical SMILES for 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate is CC(C)COC(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The InChIKey is HDUCEAFKUOCGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(2)7-16-10(15)4-3-9(14)13-11-12-5-6-17-11/h5-6,8H,3-4,7H2,1-2H3,(H,12,13,14).
What are the key properties of 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate has a molecular weight of 256.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate is sourced from PubChem (CID 3929718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).