Home > Compound List > Compound details
853759-57-6 molecular structure
click picture or here to close

methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluoro-4,5-dimethoxyphenyl)propanoate

ChemBase ID: 163225
Molecular Formular: C17H24FNO6
Molecular Mass: 357.3739632
Monoisotopic Mass: 357.15876571
SMILES and InChIs

SMILES:
c1c(c(cc(c1F)CC(C(=O)OC)NC(=O)OC(C)(C)C)OC)OC
Canonical SMILES:
COC(=O)C(Cc1cc(OC)c(cc1F)OC)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C17H24FNO6/c1-17(2,3)25-16(21)19-12(15(20)24-6)7-10-8-13(22-4)14(23-5)9-11(10)18/h8-9,12H,7H2,1-6H3,(H,19,21)
InChIKey:
XSGLZBFKZWVZOE-UHFFFAOYSA-N

Cite this record

CBID:163225 http://www.chembase.cn/molecule-163225.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluoro-4,5-dimethoxyphenyl)propanoate
IUPAC Traditional name
methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-fluoro-4,5-dimethoxyphenyl)propanoate
Synonyms
N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-5-methoxy-O-methyl-DL-tyrosine Methyl Ester
N-Butoxycarbonyl-4,5-dimethoxy-2-fluoro-DL-phenylalanine Methyl Ester
rac N-tert-Butoxycarbonyl-2-fluoro-5-methoxy-4-O-methyl-tyrosine Methyl Ester
CAS Number
853759-57-6
PubChem SID
162257360
PubChem CID
69594972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B690439 external link Add to cart
PubChem 69594972 external link
Data Source Data ID Price
TRC
B690439 external link Add to cart Please log in.
Data Source Data ID
PubChem 69594972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.422943  H Acceptors
H Donor LogD (pH = 5.5) 2.542966 
LogD (pH = 7.4) 2.5429623  Log P 2.542966 
Molar Refractivity 87.9012 cm3 Polarizability 34.41045 Å3
Polar Surface Area 83.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
White Solid 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 - B690439 external link
Protected amino acid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle