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87694-53-9 molecular structure
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tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-phenylethyl]carbamate

ChemBase ID: 162617
Molecular Formular: C16H24N2O4
Molecular Mass: 308.37276
Monoisotopic Mass: 308.17360726
SMILES and InChIs

SMILES:
c1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
Canonical SMILES:
CON(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)17-13(14(19)18(4)21-5)11-12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3,(H,17,20)/t13-/m0/s1
InChIKey:
ZAHRDPIWMGLOQJ-ZDUSSCGKSA-N

Cite this record

CBID:162617 http://www.chembase.cn/molecule-162617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-phenylethyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-phenylethyl]carbamate
Synonyms
N-[(1S)-2-(Methoxymethylamino)-2-oxo-1-(phenylmethyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester
tert-Butyl [(1S)-1-benzyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate
N-Boc-N-methoxy-N-methyl-L-phenylalaninamide
CAS Number
87694-53-9
PubChem SID
162256752
PubChem CID
11055945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B657200 external link Add to cart
PubChem 11055945 external link
Data Source Data ID Price
TRC
B657200 external link Add to cart Please log in.
Data Source Data ID
PubChem 11055945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.61669  H Acceptors
H Donor LogD (pH = 5.5) 2.361225 
LogD (pH = 7.4) 2.3612247  Log P 2.361225 
Molar Refractivity 82.9551 cm3 Polarizability 32.565514 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
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
Apperance
Light 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 - B657200 external link
An intermediate for the synthesis of some HIV protease inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dimaio, J., et al.: J. Med. Chem., 25, 1432 (1982)
  • • Garrouste, P., et al.: Eur. J. Med. Chem., 33, 423 (1998).
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PATENTS

PATENTS

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INTERNET

INTERNET

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