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162254494 molecular structure
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(2S)-2-(4-chlorobutanamido)(4,4,4-2H3)butanamide

ChemBase ID: 160359
Molecular Formular: C8H15ClN2O2
Molecular Mass: 206.6699
Monoisotopic Mass: 206.08220541
SMILES and InChIs

SMILES:
N([C@H](C(=O)N)CC)C(=O)CCCCl
Canonical SMILES:
ClCCCC(=O)N[C@H](C(=O)N)CC
InChI:
InChI=1S/C8H15ClN2O2/c1-2-6(8(10)13)11-7(12)4-3-5-9/h6H,2-5H2,1H3,(H2,10,13)(H,11,12)/t6-/m0/s1
InChIKey:
QBJNYRYTZPBHFT-LURJTMIESA-N

Cite this record

CBID:160359 http://www.chembase.cn/molecule-160359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(4-chlorobutanamido)(4,4,4-2H3)butanamide
IUPAC Traditional name
(2S)-2-(4-chlorobutanamido)(4,4,4-2H3)butanamide
Synonyms
N-[(1S)-1-(Aminocarbonyl)propyl]-4-chlorobutanamide-d3
(S)-N-[1-(Aminocarbonyl)propyl]-4-chlorobutanamide-d3
(S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide-d3
PubChem SID
162254494
PubChem CID
71313326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618582 external link Add to cart
PubChem 71313326 external link
Data Source Data ID Price
TRC
A618582 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.830742  H Acceptors
H Donor LogD (pH = 5.5) 0.018732408 
LogD (pH = 7.4) 0.018718556  Log P 0.018732822 
Molar Refractivity 50.4949 cm3 Polarizability 19.796711 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618582 external link
Labelled (S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide (A618580). (S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide is a related compound of Levetiracetam (L331500). Levetiracetam related compound A.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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