2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid

C13H20N2O3S — CID 113369967

IUPAC2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1csc(NCC2CCOCC2)n1
InChIInChI=1S/C13H20N2O3S/c1-13(2,11(16)17)10-8-19-12(15-10)14-7-9-3-5-18-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXNMBQUJKGJSGFK-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.34
Rot. Bonds5

About 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid

2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 113369967) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID113369967
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1csc(NCC2CCOCC2)n1
InChIInChI=1S/C13H20N2O3S/c1-13(2,11(16)17)10-8-19-12(15-10)14-7-9-3-5-18-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXNMBQUJKGJSGFK-UHFFFAOYSA-N
XLogP2.34
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid (CID 113369967) is 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid is CC(C)(C(=O)O)c1csc(NCC2CCOCC2)n1.
What is the InChIKey of 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is XNMBQUJKGJSGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2,11(16)17)10-8-19-12(15-10)14-7-9-3-5-18-6-4-9/h8-9H,3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid?
2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 113369967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).