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

C11H18N2O2S — CID 63120707

IUPAC3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCC(C)(C)c1ncc(CNCCC(=O)O)s1
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)10-13-7-8(16-10)6-12-5-4-9(14)15/h7,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyQKDHCIPUUJDKJN-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.00
Rot. Bonds5

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

3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid (PubChem CID 63120707) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid
PubChem CID63120707
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCC(C)(C)c1ncc(CNCCC(=O)O)s1
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)10-13-7-8(16-10)6-12-5-4-9(14)15/h7,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyQKDHCIPUUJDKJN-UHFFFAOYSA-N
XLogP2.00
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.00
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-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid (CID 63120707) is 3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid is CC(C)(C)c1ncc(CNCCC(=O)O)s1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The InChIKey is QKDHCIPUUJDKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-11(2,3)10-13-7-8(16-10)6-12-5-4-9(14)15/h7,12H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid has a molecular weight of 242.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 63120707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).