5-[(2-Acetyl-3-thienyl)amino]-3,3-dimethyl-5-oxopentanoic acid

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Systematic / IUPAC Name: 5-[(2-Acetyl-3-thienyl)amino]-3,3-dimethyl-5-oxopentanoic acid

ID: Reference6982

Other Names: 4-[(2-Acetylthiophen-3-yl)carbamoyl]-3,3-dimethylbutanoic acid;
5-[(2-Acetylthiophen-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid;
Pentanoic acid, 5-[(2-acetyl-3-thienyl)amino]-3,3-dimethyl-5-oxo-

Formula: C13H17NO4S

Spectral Data

5-[(2-Acetyl-3-thienyl)amino]-3,3-dimethyl-5-oxopentanoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 238
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/20/2017 9:36:56 AM
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Identificators

InChI InChI=1S/C13H17NO4S/c1-8(15)12-9(4-5-19-12)14-10(16)6-13(2,3)7-11(17)18/h4-5H,6-7H2,1-3H3,(H,14,16)(H,17,18)
InChI Key PAJGEVOTEJPDMX-UHFFFAOYSA-N
Canonical SMILES CC(=O)C1=C(C=CS1)NC(=O)CC(C)(C)CC(=O)O
CAS
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Other Names 4-[(2-Acetylthiophen-3-yl)carbamoyl]-3,3-dimethylbutanoic acid;
5-[(2-Acetylthiophen-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid;
Pentanoic acid, 5-[(2-acetyl-3-thienyl)amino]-3,3-dimethyl-5-oxo-

In Other Databases

PubChem 2809680
ChemSpider 2088101
ChEMBL CHEMBL1719602