5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid

C12H18N2O3S — CID 55155578

IUPAC5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1nc(NC(=O)CC(C)(C)CC(=O)O)sc1C
InChIInChI=1S/C12H18N2O3S/c1-7-8(2)18-11(13-7)14-9(15)5-12(3,4)6-10(16)17/h5-6H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyXGLCSZIAFTWLHW-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.59
Rot. Bonds5

About 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid

5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 55155578) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID55155578
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1nc(NC(=O)CC(C)(C)CC(=O)O)sc1C
InChIInChI=1S/C12H18N2O3S/c1-7-8(2)18-11(13-7)14-9(15)5-12(3,4)6-10(16)17/h5-6H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyXGLCSZIAFTWLHW-UHFFFAOYSA-N
XLogP2.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid (CID 55155578) is 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid is Cc1nc(NC(=O)CC(C)(C)CC(=O)O)sc1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is XGLCSZIAFTWLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7-8(2)18-11(13-7)14-9(15)5-12(3,4)6-10(16)17/h5-6H2,1-4H3,(H,16,17)(H,13,14,15).
What are the key properties of 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 55155578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).