3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid

C13H21NO2S — CID 82432359

IUPAC3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid
SMILESCCCc1nc(C(C)(C)C)sc1CCC(=O)O
InChIInChI=1S/C13H21NO2S/c1-5-6-9-10(7-8-11(15)16)17-12(14-9)13(2,3)4/h5-8H2,1-4H3,(H,15,16)
InChIKeyDJPGVHGNHXRWNI-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.41
Rot. Bonds5

About 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid

3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid (PubChem CID 82432359) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid
PubChem CID82432359
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid
SMILESCCCc1nc(C(C)(C)C)sc1CCC(=O)O
InChIInChI=1S/C13H21NO2S/c1-5-6-9-10(7-8-11(15)16)17-12(14-9)13(2,3)4/h5-8H2,1-4H3,(H,15,16)
InChIKeyDJPGVHGNHXRWNI-UHFFFAOYSA-N
XLogP3.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid (CID 82432359) is 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid is CCCc1nc(C(C)(C)C)sc1CCC(=O)O.
What is the InChIKey of 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is DJPGVHGNHXRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-6-9-10(7-8-11(15)16)17-12(14-9)13(2,3)4/h5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid?
3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 255.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 82432359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).