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394735-23-0 molecular structure
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3-amino-4-cyclobutyl-2-hydroxybutanamide hydrochloride

ChemBase ID: 160176
Molecular Formular: C8H17ClN2O2
Molecular Mass: 208.68578
Monoisotopic Mass: 208.09785547
SMILES and InChIs

SMILES:
NC(C(C(=O)N)O)CC1CCC1.Cl
Canonical SMILES:
NC(C(C(=O)N)O)CC1CCC1.Cl
InChI:
InChI=1S/C8H16N2O2.ClH/c9-6(7(11)8(10)12)4-5-2-1-3-5;/h5-7,11H,1-4,9H2,(H2,10,12);1H
InChIKey:
RPOOMVSVQPMDGI-UHFFFAOYSA-N

Cite this record

CBID:160176 http://www.chembase.cn/molecule-160176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-cyclobutyl-2-hydroxybutanamide hydrochloride
IUPAC Traditional name
3-amino-4-cyclobutyl-2-hydroxybutanamide hydrochloride
Synonyms
β-Amino-α-hydroxycyclobutanebutanamide Hydrochloride
CAS Number
394735-23-0
PubChem SID
162254311
PubChem CID
11344812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611230 external link Add to cart
PubChem 11344812 external link
Data Source Data ID Price
TRC
A611230 external link Add to cart Please log in.
Data Source Data ID
PubChem 11344812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.615582  H Acceptors
H Donor LogD (pH = 5.5) -3.6160889 
LogD (pH = 7.4) -2.1605191  Log P -0.78103596 
Molar Refractivity 44.7544 cm3 Polarizability 18.112263 Å3
Polar Surface Area 89.34 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 - A611230 external link
An intermediate in the preparation of HCV NS3 serine protease inhibitor Boceprevir (B674500).

REFERENCES

REFERENCES

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  • • Arasappan, A. et al.: J. Med. Chem., 52, 2806 (2009)
  • • Venkatraman, S. et al.: Bioorg. Med. Chem., 17, 4486 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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