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156732-12-6 molecular structure
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(4S)-4-(dibenzylamino)-3-oxo-5-phenylpentanenitrile

ChemBase ID: 166871
Molecular Formular: C25H24N2O
Molecular Mass: 368.47086
Monoisotopic Mass: 368.1888634
SMILES and InChIs

SMILES:
C(N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)CC#N)c1ccccc1
Canonical SMILES:
N#CCC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C25H24N2O/c26-17-16-25(28)24(18-21-10-4-1-5-11-21)27(19-22-12-6-2-7-13-22)20-23-14-8-3-9-15-23/h1-15,24H,16,18-20H2/t24-/m0/s1
InChIKey:
MYTIELGBBUTMMA-DEOSSOPVSA-N

Cite this record

CBID:166871 http://www.chembase.cn/molecule-166871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-(dibenzylamino)-3-oxo-5-phenylpentanenitrile
IUPAC Traditional name
(4S)-4-(dibenzylamino)-3-oxo-5-phenylpentanenitrile
Synonyms
(4S)-4-(N,N-Dibenzylamino)-5-phenyl-3-oxopentanenitrile
(S)-4-(N,N-Dibenzylamino)-3-oxo-5-phenylpentanonitrile
4S-4-Dibenzylamino-3-oxo-5-phenylpentanonitrile
CAS Number
156732-12-6
PubChem SID
162261004
PubChem CID
9951171

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D416980 external link Add to cart
PubChem 9951171 external link
Data Source Data ID Price
TRC
D416980 external link Add to cart Please log in.
Data Source Data ID
PubChem 9951171 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.303362  H Acceptors
H Donor LogD (pH = 5.5) 4.383809 
LogD (pH = 7.4) 5.53989  Log P 5.6219926 
Molar Refractivity 113.2853 cm3 Polarizability 43.911274 Å3
Polar Surface Area 44.1 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform 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

TRC TRC
Toronto Research Chemicals - D416980 external link
An intermediate in the synthesis of Ritonavir.

REFERENCES

REFERENCES

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  • • Sham, H., et al.: Bioorg. Med. Chem. Lett., 12, 3101 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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