3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid

C9H13NO2S — CID 58898012

IUPAC3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid
SMILESCC(C)c1ncc(CCC(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-6(2)9-10-5-7(13-9)3-4-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyZHCOAIIKSUDIMK-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.28
Rot. Bonds4

About 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid

3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid (PubChem CID 58898012) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid
PubChem CID58898012
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid
SMILESCC(C)c1ncc(CCC(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-6(2)9-10-5-7(13-9)3-4-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyZHCOAIIKSUDIMK-UHFFFAOYSA-N
XLogP2.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid (CID 58898012) is 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid is CC(C)c1ncc(CCC(=O)O)s1.
What is the InChIKey of 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is ZHCOAIIKSUDIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6(2)9-10-5-7(13-9)3-4-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid?
3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 199.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 58898012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).