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

C9H14N2O2S — CID 60982152

IUPAC3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCCc1ncc(CNCCC(=O)O)s1
InChIInChI=1S/C9H14N2O2S/c1-2-8-11-6-7(14-8)5-10-4-3-9(12)13/h6,10H,2-5H2,1H3,(H,12,13)
InChIKeyVYFQVYWTIQXOQX-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.27
Rot. Bonds6

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

3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid (PubChem CID 60982152) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid
PubChem CID60982152
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCCc1ncc(CNCCC(=O)O)s1
InChIInChI=1S/C9H14N2O2S/c1-2-8-11-6-7(14-8)5-10-4-3-9(12)13/h6,10H,2-5H2,1H3,(H,12,13)
InChIKeyVYFQVYWTIQXOQX-UHFFFAOYSA-N
XLogP1.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.27
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-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid (CID 60982152) is 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid is CCc1ncc(CNCCC(=O)O)s1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The InChIKey is VYFQVYWTIQXOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-8-11-6-7(14-8)5-10-4-3-9(12)13/h6,10H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid has a molecular weight of 214.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 60982152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).