Home > Compound List > Compound details
2389-46-0 molecular structure
click picture or here to close

4-nitrophenyl (2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoate

ChemBase ID: 287106
Molecular Formular: C25H31N3O8
Molecular Mass: 501.52894
Monoisotopic Mass: 501.21111497
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
Canonical SMILES:
O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI:
InChI=1S/C25H31N3O8/c1-25(2,3)36-24(31)27-21(22(29)35-20-14-12-19(13-15-20)28(32)33)11-7-8-16-26-23(30)34-17-18-9-5-4-6-10-18/h4-6,9-10,12-15,21H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKey:
FZHFJIODNQYXRK-NRFANRHFSA-N

Cite this record

CBID:287106 http://www.chembase.cn/molecule-287106.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitrophenyl (2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoate
IUPAC Traditional name
4-nitrophenyl (2S)-6-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]hexanoate
Synonyms
Boc-Lys(Z)-ONp
CAS Number
2389-46-0
MDL Number
MFCD00056137
PubChem SID
180672637
PubChem CID
14019418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD118308 Please log in.
Data Source Data ID
PubChem 14019418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.74117  H Acceptors
H Donor LogD (pH = 5.5) 4.687933 
LogD (pH = 7.4) 4.687931  Log P 4.687933 
Molar Refractivity 129.2297 cm3 Polarizability 50.359352 Å3
Polar Surface Area 146.1 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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