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162254423 molecular structure
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tert-butyl 2-[(1-amino-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate

ChemBase ID: 160288
Molecular Formular: C27H51N3O8
Molecular Mass: 545.70914
Monoisotopic Mass: 545.36761561
SMILES and InChIs

SMILES:
C(C(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:
NCC(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/C27H51N3O8/c1-24(2,3)35-20(31)15-29(16-21(32)36-25(4,5)6)14-19(13-28)30(17-22(33)37-26(7,8)9)18-23(34)38-27(10,11)12/h19H,13-18,28H2,1-12H3
InChIKey:
DDHOWLMKBOYJMS-UHFFFAOYSA-N

Cite this record

CBID:160288 http://www.chembase.cn/molecule-160288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-[(1-amino-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate
IUPAC Traditional name
tert-butyl 2-[(1-amino-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate
Synonyms
rac (Aminomethyl)ethylenediaminetetraacetic Acid tetra-(t-Butyl Ester)
PubChem SID
162254423
PubChem CID
71313310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A616160 external link Add to cart
PubChem 71313310 external link
Data Source Data ID Price
TRC
A616160 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.790054  LogD (pH = 7.4) 0.26099554 
Log P 2.1829453  Molar Refractivity 144.2644 cm3
Polarizability 58.146008 Å3 Polar Surface Area 137.7 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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