Home > Compound List > Compound details
143106-46-1 molecular structure
click picture or here to close

tert-butyl 2-{[(2S)-1-(4-aminophenyl)-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl][2-(tert-butoxy)-2-oxoethyl]amino}acetate

ChemBase ID: 159833
Molecular Formular: C33H55N3O8
Molecular Mass: 621.8051
Monoisotopic Mass: 621.39891574
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[C@@H](CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N
Canonical SMILES:
Nc1ccc(cc1)C[C@H](N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C33H55N3O8/c1-30(2,3)41-26(37)19-35(20-27(38)42-31(4,5)6)18-25(17-23-13-15-24(34)16-14-23)36(21-28(39)43-32(7,8)9)22-29(40)44-33(10,11)12/h13-16,25H,17-22,34H2,1-12H3/t25-/m0/s1
InChIKey:
NBILLEYSBXFQAU-VWLOTQADSA-N

Cite this record

CBID:159833 http://www.chembase.cn/molecule-159833.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-{[(2S)-1-(4-aminophenyl)-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl][2-(tert-butoxy)-2-oxoethyl]amino}acetate
IUPAC Traditional name
tert-butyl 2-{[(2S)-1-(4-aminophenyl)-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl][2-(tert-butoxy)-2-oxoethyl]amino}acetate
Synonyms
N,N'-[(1S)-1-[(4-Aminophenyl)methyl]-1,2-ethanediyl]bis[N-[2-(1,1-dimethylethoxy)-2-oxoethyl]glycine Bis(1,1-dimethylethyl) Ester
(S)-4-Aminobenzyl Ethylenediaminetetraacetic Acid Tetra(t-butyl) Ester
CAS Number
143106-46-1
PubChem SID
162253968
PubChem CID
10054653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A597350 external link Add to cart
PubChem 10054653 external link
Data Source Data ID Price
TRC
A597350 external link Add to cart Please log in.
Data Source Data ID
PubChem 10054653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0659447  LogD (pH = 7.4) 4.1628013 
Log P 4.1641374  Molar Refractivity 170.3826 cm3
Polarizability 67.2519 Å3 Polar Surface Area 137.7 Å2
Rotatable Bonds 21  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download 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