3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid

C9H14N2O2S — CID 59226703

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid
SMILESCc1nc(N(C)CCC(=O)O)sc1C
InChIInChI=1S/C9H14N2O2S/c1-6-7(2)14-9(10-6)11(3)5-4-8(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyKLMSUKKFTHEJGC-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.67
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid

3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid (PubChem CID 59226703) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid
PubChem CID59226703
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid
SMILESCc1nc(N(C)CCC(=O)O)sc1C
InChIInChI=1S/C9H14N2O2S/c1-6-7(2)14-9(10-6)11(3)5-4-8(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyKLMSUKKFTHEJGC-UHFFFAOYSA-N
XLogP1.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]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-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid (CID 59226703) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid is Cc1nc(N(C)CCC(=O)O)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid?
The InChIKey is KLMSUKKFTHEJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6-7(2)14-9(10-6)11(3)5-4-8(12)13/h4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid has a molecular weight of 214.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid is sourced from PubChem (CID 59226703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).