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114285-09-5 molecular structure
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2-acetamidobutanoic acid

ChemBase ID: 158891
Molecular Formular: C6H11NO3
Molecular Mass: 145.15644
Monoisotopic Mass: 145.07389322
SMILES and InChIs

SMILES:
CCC(NC(=O)C)C(=O)O
Canonical SMILES:
CCC(C(=O)O)NC(=O)C
InChI:
InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKey:
WZVZUKROCHDMDT-UHFFFAOYSA-N

Cite this record

CBID:158891 http://www.chembase.cn/molecule-158891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-acetamidobutanoic acid
IUPAC Traditional name
2-acetamidobutanoic acid
Synonyms
3-(Acetylamino)-3-carboxypropyl
(+/-)-2-Acetylaminobutanoic Acid
CAS Number
114285-09-5
PubChem SID
162253026
PubChem CID
306107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A168195 external link Add to cart
PubChem 306107 external link
Data Source Data ID Price
TRC
A168195 external link Add to cart Please log in.
Data Source Data ID
PubChem 306107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0134125  H Acceptors
H Donor LogD (pH = 5.5) -1.7339542 
LogD (pH = 7.4) -3.3886702  Log P -0.23734231 
Molar Refractivity 34.4651 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)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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