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

C8H12N2O2S — CID 60941887

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNCCC(=O)O)s1
InChIInChI=1S/C8H12N2O2S/c1-6-10-5-7(13-6)4-9-3-2-8(11)12/h5,9H,2-4H2,1H3,(H,11,12)
InChIKeyQBRZNAIRSXQURA-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.02
Rot. Bonds5

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

3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid (PubChem CID 60941887) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
PubChem CID60941887
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNCCC(=O)O)s1
InChIInChI=1S/C8H12N2O2S/c1-6-10-5-7(13-6)4-9-3-2-8(11)12/h5,9H,2-4H2,1H3,(H,11,12)
InChIKeyQBRZNAIRSXQURA-UHFFFAOYSA-N
XLogP1.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid (CID 60941887) is 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid is Cc1ncc(CNCCC(=O)O)s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The InChIKey is QBRZNAIRSXQURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-6-10-5-7(13-6)4-9-3-2-8(11)12/h5,9H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 60941887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).