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135345-41-4 molecular structure
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benzyl 2-(benzyloxy)-5-{[(tert-butoxy)carbonyl]amino}benzoate

ChemBase ID: 161457
Molecular Formular: C26H27NO5
Molecular Mass: 433.49628
Monoisotopic Mass: 433.18892297
SMILES and InChIs

SMILES:
c1cc(c(cc1NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc(c(c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-21-14-15-23(30-17-19-10-6-4-7-11-19)22(16-21)24(28)31-18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3,(H,27,29)
InChIKey:
DAZFYKGBHMONBD-UHFFFAOYSA-N

Cite this record

CBID:161457 http://www.chembase.cn/molecule-161457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-(benzyloxy)-5-{[(tert-butoxy)carbonyl]amino}benzoate
IUPAC Traditional name
benzyl 2-(benzyloxy)-5-[(tert-butoxycarbonyl)amino]benzoate
Synonyms
5-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-(phenylmethoxy)-benzoic Acid Phenylmethyl Ester
2-O-Benzyl-5-(N-tert-butyloxycarbonyl)aminosalicylic Acid Benzyl Ester
CAS Number
135345-41-4
PubChem SID
162255592
PubChem CID
53750825

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B233495 external link Add to cart
PubChem 53750825 external link
Data Source Data ID Price
TRC
B233495 external link Add to cart Please log in.
Data Source Data ID
PubChem 53750825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.08534  H Acceptors
H Donor LogD (pH = 5.5) 6.178959 
LogD (pH = 7.4) 6.178958  Log P 6.178959 
Molar Refractivity 124.0639 cm3 Polarizability 47.53921 Å3
Polar Surface Area 73.86 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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Apperance
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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