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5362-00-5 molecular structure
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2-acetamido-2-methylpropanoic acid

ChemBase ID: 45570
Molecular Formular: C6H11NO3
Molecular Mass: 145.15644
Monoisotopic Mass: 145.07389322
SMILES and InChIs

SMILES:
C(C(=O)O)(NC(=O)C)(C)C
Canonical SMILES:
CC(=O)NC(C(=O)O)(C)C
InChI:
InChI=1S/C6H11NO3/c1-4(8)7-6(2,3)5(9)10/h1-3H3,(H,7,8)(H,9,10)
InChIKey:
BSIWIVCJKKGHQY-UHFFFAOYSA-N

Cite this record

CBID:45570 http://www.chembase.cn/molecule-45570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-acetamido-2-methylpropanoic acid
IUPAC Traditional name
2-acetamido-2-methylpropanoic acid
Synonyms
N-Acetyl-2-methylalanine
2-acetamido-2-methylpropanoic acid
CAS Number
5362-00-5
MDL Number
MFCD13559639
PubChem SID
162050333
PubChem CID
233700

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 233700 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9713802  H Acceptors
H Donor LogD (pH = 5.5) -1.8640792 
LogD (pH = 7.4) -3.5023549  Log P -0.32709882 
Molar Refractivity 34.6544 cm3 Polarizability 13.605074 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)
Melting Point
190 - 192°C expand Show data source
Hydrophobicity(logP)
-0.289 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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