(3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid

C8H9NO3S — CID 89135235

IUPAC(3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid
SMILESC[C@@H](CC(=O)O)C(=O)c1nccs1
InChIInChI=1S/C8H9NO3S/c1-5(4-6(10)11)7(12)8-9-2-3-13-8/h2-3,5H,4H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeyXVRBUXPVJXHADK-YFKPBYRVSA-N
MW199.23 g/mol
LogP1.44
Rot. Bonds4

About (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid

(3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 89135235) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid
PubChem CID89135235
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name(3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid
SMILESC[C@@H](CC(=O)O)C(=O)c1nccs1
InChIInChI=1S/C8H9NO3S/c1-5(4-6(10)11)7(12)8-9-2-3-13-8/h2-3,5H,4H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeyXVRBUXPVJXHADK-YFKPBYRVSA-N
XLogP1.44
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid (CID 89135235) is (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid is C[C@@H](CC(=O)O)C(=O)c1nccs1.
What is the InChIKey of (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is XVRBUXPVJXHADK-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-5(4-6(10)11)7(12)8-9-2-3-13-8/h2-3,5H,4H2,1H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid?
(3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 199.23 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 89135235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).