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33008-07-0 molecular structure
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2-(3-methylbut-2-enamido)acetic acid

ChemBase ID: 173468
Molecular Formular: C7H11NO3
Molecular Mass: 157.16714
Monoisotopic Mass: 157.07389322
SMILES and InChIs

SMILES:
C(NC(=O)C=C(C)C)C(=O)O
Canonical SMILES:
OC(=O)CNC(=O)C=C(C)C
InChI:
InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey:
PFWQSHXPNKRLIV-UHFFFAOYSA-N

Cite this record

CBID:173468 http://www.chembase.cn/molecule-173468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methylbut-2-enamido)acetic acid
IUPAC Traditional name
(3-methylbut-2-enamido)acetic acid
Synonyms
N-(3-Methyl-1-oxo-2-butenyl)glycine
β-Methylcrotonylglycine
3-Methylcrotonylglycine
N-(3,3-Dimethylacrylyl)glycine
3-Methylcrotonyl Glycine
CAS Number
33008-07-0
PubChem SID
164229378
PubChem CID
169485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M294540 external link Add to cart
PubChem 169485 external link
Data Source Data ID Price
TRC
M294540 external link Add to cart Please log in.
Data Source Data ID
PubChem 169485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0915427  H Acceptors
H Donor LogD (pH = 5.5) -1.3644704 
LogD (pH = 7.4) -3.0467732  Log P 0.05766032 
Molar Refractivity 40.0504 cm3 Polarizability 15.1725 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
145-147°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M294540 external link
A metabolite found in 3-methylcrotonylglycinuria, a metabolic disorder.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vasiliades, J., et al.: Clin. Chem., 22, 1664 (1976)
  • • Rinaldo, P., et al.: J. Pediatr., 122, 580 (1976)
  • • Bennett, M., et al.: Clin. Chim Acta, 226, 211 (1976)
  • • Wilcox, B., et al.: Biochemistry, 38, 3235 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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