Home > Compound List > Compound details
26048-69-1 molecular structure
click picture or here to close

1-benzyl 4-nitrophenyl 3-{[(tert-butoxy)carbonyl]amino}butanedioate

ChemBase ID: 180121
Molecular Formular: C22H24N2O8
Molecular Mass: 444.43456
Monoisotopic Mass: 444.15326574
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=C(CC(C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C)OCc1ccccc1
InChI:
InChI=1S/C22H24N2O8/c1-22(2,3)32-21(27)23-18(13-19(25)30-14-15-7-5-4-6-8-15)20(26)31-17-11-9-16(10-12-17)24(28)29/h4-12,18H,13-14H2,1-3H3,(H,23,27)
InChIKey:
GKRBDGLUYWLXAX-UHFFFAOYSA-N

Cite this record

CBID:180121 http://www.chembase.cn/molecule-180121.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 4-nitrophenyl 3-{[(tert-butoxy)carbonyl]amino}butanedioate
IUPAC Traditional name
1-benzyl 4-nitrophenyl 3-[(tert-butoxycarbonyl)amino]butanedioate
Synonyms
Boc-Asp(oBzl)-oPn
CAS Number
26048-69-1
PubChem SID
164236031
PubChem CID
4351871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHO0141 external link Add to cart
PubChem 4351871 external link
Data Source Data ID Price
Chemik
CHO0141 external link Add to cart Please log in.
Data Source Data ID
PubChem 4351871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.6052885  H Acceptors
H Donor LogD (pH = 5.5) 3.885778 
LogD (pH = 7.4) 3.8857756  Log P 3.885778 
Molar Refractivity 112.6588 cm3 Polarizability 43.71436 Å3
Polar Surface Area 136.75 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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