3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid

C13H20N2O3S — CID 104576296

IUPAC3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid
SMILESCC(CNC(=O)CC(C)(C)CC(=O)O)c1nccs1
InChIInChI=1S/C13H20N2O3S/c1-9(12-14-4-5-19-12)8-15-10(16)6-13(2,3)7-11(17)18/h4-5,9H,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyFYFBSXJLQJDBOW-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.25
Rot. Bonds7

About 3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid

3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid (PubChem CID 104576296) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid
PubChem CID104576296
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid
SMILESCC(CNC(=O)CC(C)(C)CC(=O)O)c1nccs1
InChIInChI=1S/C13H20N2O3S/c1-9(12-14-4-5-19-12)8-15-10(16)6-13(2,3)7-11(17)18/h4-5,9H,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyFYFBSXJLQJDBOW-UHFFFAOYSA-N
XLogP2.25
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.25
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-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid (CID 104576296) is 3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid is CC(CNC(=O)CC(C)(C)CC(=O)O)c1nccs1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid?
The InChIKey is FYFBSXJLQJDBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(12-14-4-5-19-12)8-15-10(16)6-13(2,3)7-11(17)18/h4-5,9H,6-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid?
3,3-dimethyl-5-oxo-5-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.25, 7 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-[2-(1,3-thiazol-2-yl)propylamino]pentanoic acid is sourced from PubChem (CID 104576296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).