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

C13H20N2O3S — CID 103487629

IUPAC3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(CC1CCCOC1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H20N2O3S/c1-15(7-10-3-2-6-18-8-10)13-14-11(9-19-13)4-5-12(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyCKSIQXSVPDZXTD-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.02
Rot. Bonds6

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

3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487629) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487629
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(CC1CCCOC1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H20N2O3S/c1-15(7-10-3-2-6-18-8-10)13-14-11(9-19-13)4-5-12(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyCKSIQXSVPDZXTD-UHFFFAOYSA-N
XLogP2.02
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103487629) is 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid is CN(CC1CCCOC1)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is CKSIQXSVPDZXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-15(7-10-3-2-6-18-8-10)13-14-11(9-19-13)4-5-12(16)17/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).