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80828-28-0 molecular structure
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ethyl (2R)-2-{[(2S)-1-(tert-butoxy)-1-oxopropan-2-yl]amino}-4-phenylbutanoate

ChemBase ID: 168320
Molecular Formular: C19H29NO4
Molecular Mass: 335.43786
Monoisotopic Mass: 335.20965841
SMILES and InChIs

SMILES:
c1(CC[C@H](C(=O)OCC)N[C@H](C(=O)OC(C)(C)C)C)ccccc1
Canonical SMILES:
CCOC(=O)[C@H](N[C@H](C(=O)OC(C)(C)C)C)CCc1ccccc1
InChI:
InChI=1S/C19H29NO4/c1-6-23-18(22)16(13-12-15-10-8-7-9-11-15)20-14(2)17(21)24-19(3,4)5/h7-11,14,16,20H,6,12-13H2,1-5H3/t14-,16+/m0/s1
InChIKey:
VCLNYFQYCONLJF-GOEBONIOSA-N

Cite this record

CBID:168320 http://www.chembase.cn/molecule-168320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R)-2-{[(2S)-1-(tert-butoxy)-1-oxopropan-2-yl]amino}-4-phenylbutanoate
IUPAC Traditional name
ethyl (2R)-2-{[(2S)-1-(tert-butoxy)-1-oxopropan-2-yl]amino}-4-phenylbutanoate
Synonyms
(2R)-(tert-Butoxycarbonyl-(2S)-methyl-methylamino)-4-benzenebutanoic Acid, Ethyl Ester
N-[1-(R)-Ethyloxycarbonyl-3-phenylpropyl]-L-alanine tert-Butyl Ester
CAS Number
80828-28-0
PubChem SID
162262452
PubChem CID
13295430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E891590 external link Add to cart
PubChem 13295430 external link
Data Source Data ID Price
TRC
E891590 external link Add to cart Please log in.
Data Source Data ID
PubChem 13295430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7031732  LogD (pH = 7.4) 3.704056 
Log P 3.7040675  Molar Refractivity 93.1628 cm3
Polarizability 37.323547 Å3 Polar Surface Area 64.63 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil 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 - E891590 external link
An impurity in the preparation of Imidaprilat

REFERENCES

REFERENCES

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  • • Miyake, A., et al.: Chem. Pharm. Bull., 34, 2852 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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