3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid

C14H22N2O3S — CID 21190360

IUPAC3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid
SMILESCC(C)c1nc(C(C)C(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H22N2O3S/c1-7(2)11(14(18)19)16-12(17)9(5)10-6-20-13(15-10)8(3)4/h6-9,11H,1-5H3,(H,16,17)(H,18,19)
InChIKeyVHTQBKWHOJPORR-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.60
Rot. Bonds6

About 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid

3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid (PubChem CID 21190360) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid
PubChem CID21190360
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid
SMILESCC(C)c1nc(C(C)C(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H22N2O3S/c1-7(2)11(14(18)19)16-12(17)9(5)10-6-20-13(15-10)8(3)4/h6-9,11H,1-5H3,(H,16,17)(H,18,19)
InChIKeyVHTQBKWHOJPORR-UHFFFAOYSA-N
XLogP2.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid (CID 21190360) is 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid is CC(C)c1nc(C(C)C(=O)NC(C(=O)O)C(C)C)cs1.
What is the InChIKey of 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid?
The InChIKey is VHTQBKWHOJPORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-7(2)11(14(18)19)16-12(17)9(5)10-6-20-13(15-10)8(3)4/h6-9,11H,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid?
3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 21190360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).