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16284-60-9 molecular structure
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2-(3-methylbutanamido)acetic acid

ChemBase ID: 45805
Molecular Formular: C7H13NO3
Molecular Mass: 159.18302
Monoisotopic Mass: 159.08954328
SMILES and InChIs

SMILES:
C(=O)(NCC(=O)O)CC(C)C
Canonical SMILES:
CC(CC(=O)NCC(=O)O)C
InChI:
InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey:
ZRQXMKMBBMNNQC-UHFFFAOYSA-N

Cite this record

CBID:45805 http://www.chembase.cn/molecule-45805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methylbutanamido)acetic acid
IUPAC Traditional name
(3-methylbutanamido)acetic acid
Synonyms
2-[(3-Methylbutanoyl)amino]acetic acid
N-(3-Methyl-1-oxobutyl)glycine
N-Isovalerylglycine
Isovalerylglycine
N-Isovaleroylglycine
N-Iso Valerylglycine
CAS Number
16284-60-9
MDL Number
MFCD00059629
PubChem SID
162050568
PubChem CID
546304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 546304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.166381  H Acceptors
H Donor LogD (pH = 5.5) -1.2470613 
LogD (pH = 7.4) -2.9525545  Log P 0.10349465 
Molar Refractivity 39.2237 cm3 Polarizability 15.423447 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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TSCA Listed
false expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I917600 external link
N-Isovalerylglycine is a useful diagnostic tool in the diagnosis of many organic acidemias and mitochondrial fatty acid β-oxidation defects. N-Isovalerylglycine is found in the urine of patients with isovaleric acidemia, an inborn error of leucine metabol

REFERENCES

REFERENCES

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  • • Tanaka, K. et al.: J. Biol. Chem., 242, 2966 (1967)
  • • Bonafe, L. et al.: Mol. Gen. Metab., 69, 311 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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