Home > Compound List > Compound details
117560-14-2 molecular structure
click picture or here to close

benzyl (2S)-2-{[(2S)-1-(tert-butoxy)-1-oxopropan-2-yl]amino}-4-phenylbutanoate

ChemBase ID: 161732
Molecular Formular: C24H31NO4
Molecular Mass: 397.50724
Monoisotopic Mass: 397.22530848
SMILES and InChIs

SMILES:
c1(CC[C@@H](C(=O)OCc2ccccc2)N[C@H](C(=O)OC(C)(C)C)C)ccccc1
Canonical SMILES:
O=C([C@@H](N[C@H](C(=O)OC(C)(C)C)C)CCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C24H31NO4/c1-18(22(26)29-24(2,3)4)25-21(16-15-19-11-7-5-8-12-19)23(27)28-17-20-13-9-6-10-14-20/h5-14,18,21,25H,15-17H2,1-4H3/t18-,21-/m0/s1
InChIKey:
VJVSRTMPQCZFKD-RXVVDRJESA-N

Cite this record

CBID:161732 http://www.chembase.cn/molecule-161732.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S)-2-{[(2S)-1-(tert-butoxy)-1-oxopropan-2-yl]amino}-4-phenylbutanoate
IUPAC Traditional name
benzyl (2S)-2-{[(2S)-1-(tert-butoxy)-1-oxopropan-2-yl]amino}-4-phenylbutanoate
Synonyms
α-[[2-(1,1-Dimethylethoxy)-1-methyl-2-oxoethyl]amino]benzenebutanoic Acid Phenylmethyl Ester
N-[1-(S)-Benzyloxycarbonyl-3-phenylpropyl]-L-alanine tert-Butyl Ester
CAS Number
117560-14-2
PubChem SID
162255867
PubChem CID
14804501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286010 external link Add to cart
PubChem 14804501 external link
Data Source Data ID Price
TRC
B286010 external link Add to cart Please log in.
Data Source Data ID
PubChem 14804501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 5.0708394 
LogD (pH = 7.4) 5.071721  Log P 5.0717325 
Molar Refractivity 113.0268 cm3 Polarizability 45.07609 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false  H Acceptors

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
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286010 external link
Intermediate in the preparation of Imidaprilat

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hayashi, K., et al.: J. Med. Chem., 32, 289 (1989)
  • • Bennion, C., et al.: J. Med. Chem., 34, 439 (1989)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle