Home > Compound List > Compound details
218457-71-7 molecular structure
click picture or here to close

(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid

ChemBase ID: 816315
Molecular Formular: C16H23NO6
Molecular Mass: 325.35692
Monoisotopic Mass: 325.15253746
SMILES and InChIs

SMILES:
N([C@H](Cc1cc(c(cc1)OC)OC)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
COc1cc(ccc1OC)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(14(18)19)8-10-6-7-12(21-4)13(9-10)22-5/h6-7,9,11H,8H2,1-5H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey:
ADWMFTMMXMHMHB-LLVKDONJSA-N

Cite this record

CBID:816315 http://www.chembase.cn/molecule-816315.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
Synonyms
BOC-D-3,4-DIMETHOXYPHENYLALANINE
CAS Number
218457-71-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40508 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40508 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.669435  H Acceptors
H Donor LogD (pH = 5.5) 0.42603806 
LogD (pH = 7.4) -1.0631602  Log P 2.25437 
Molar Refractivity 82.9157 cm3 Polarizability 32.58787 Å3
Polar Surface Area 94.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

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