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137863-89-9 molecular structure
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methyl (2S)-2-({[4-(2-cyanophenyl)phenyl]methyl}amino)pentanoate

ChemBase ID: 165011
Molecular Formular: C20H22N2O2
Molecular Mass: 322.40088
Monoisotopic Mass: 322.16812795
SMILES and InChIs

SMILES:
c1cccc(c1C#N)c1ccc(cc1)CN[C@@H](CCC)C(=O)OC
Canonical SMILES:
CCC[C@@H](C(=O)OC)NCc1ccc(cc1)c1ccccc1C#N
InChI:
InChI=1S/C20H22N2O2/c1-3-6-19(20(23)24-2)22-14-15-9-11-16(12-10-15)18-8-5-4-7-17(18)13-21/h4-5,7-12,19,22H,3,6,14H2,1-2H3/t19-/m0/s1
InChIKey:
FWRHFMWPXJAQGU-IBGZPJMESA-N

Cite this record

CBID:165011 http://www.chembase.cn/molecule-165011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-({[4-(2-cyanophenyl)phenyl]methyl}amino)pentanoate
IUPAC Traditional name
methyl (2S)-2-({[4-(2-cyanophenyl)phenyl]methyl}amino)pentanoate
Synonyms
N-[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]-L-valine Methyl Ester
CAS Number
137863-89-9
PubChem SID
162259144
PubChem CID
53822382

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C962340 external link Add to cart
PubChem 53822382 external link
Data Source Data ID Price
TRC
C962340 external link Add to cart Please log in.
Data Source Data ID
PubChem 53822382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4801822  LogD (pH = 7.4) 4.172316 
Log P 4.1946487  Molar Refractivity 94.6364 cm3
Polarizability 38.33375 Å3 Polar Surface Area 62.12 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 - C962340 external link
N-[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]-L-valine Methyl Ester is an intermediate in the preparation of angiotensin II type 1 receptor antagonists.

REFERENCES

REFERENCES

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  • • Goossen, L.J. et al.: J. Org. Chem., 72, 7473 (2007)
  • • Nie, Y. et al.: Bioorg. Med. Chem., 20, 2747 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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