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

C13H22N2O2S — CID 55176967

IUPAC2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cnc(C(C)(C)C)s1)C(=O)O
InChIInChI=1S/C13H22N2O2S/c1-8(2)10(11(16)17)14-6-9-7-15-12(18-9)13(3,4)5/h7-8,10,14H,6H2,1-5H3,(H,16,17)
InChIKeyZYQORXZJSHXLCO-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.64
Rot. Bonds5

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

2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid (PubChem CID 55176967) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid
PubChem CID55176967
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cnc(C(C)(C)C)s1)C(=O)O
InChIInChI=1S/C13H22N2O2S/c1-8(2)10(11(16)17)14-6-9-7-15-12(18-9)13(3,4)5/h7-8,10,14H,6H2,1-5H3,(H,16,17)
InChIKeyZYQORXZJSHXLCO-UHFFFAOYSA-N
XLogP2.64
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic 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 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid (CID 55176967) is 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1cnc(C(C)(C)C)s1)C(=O)O.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is ZYQORXZJSHXLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-8(2)10(11(16)17)14-6-9-7-15-12(18-9)13(3,4)5/h7-8,10,14H,6H2,1-5H3,(H,16,17).
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid?
2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 270.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 55176967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).