3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid

C11H16N2O3S — CID 55220641

IUPAC3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCc1cscn1
InChIInChI=1S/C11H16N2O3S/c1-11(2,4-10(15)16)3-9(14)12-5-8-6-17-7-13-8/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyFZDNUBDUFDELFG-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.65
Rot. Bonds6

About 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid

3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid (PubChem CID 55220641) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid
PubChem CID55220641
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCc1cscn1
InChIInChI=1S/C11H16N2O3S/c1-11(2,4-10(15)16)3-9(14)12-5-8-6-17-7-13-8/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyFZDNUBDUFDELFG-UHFFFAOYSA-N
XLogP1.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid (CID 55220641) is 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid is CC(C)(CC(=O)O)CC(=O)NCc1cscn1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid?
The InChIKey is FZDNUBDUFDELFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(2,4-10(15)16)3-9(14)12-5-8-6-17-7-13-8/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid is sourced from PubChem (CID 55220641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).