Home > Compound List > Compound details
163336-15-0 molecular structure
click picture or here to close

(2R)-2-{[(tert-butoxy)carbonyl]amino}-5-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid

ChemBase ID: 797396
Molecular Formular: C25H30N2O6
Molecular Mass: 454.5155
Monoisotopic Mass: 454.21038669
SMILES and InChIs

SMILES:
C(=O)([C@@H](CCCNC(=O)OCC1c2ccccc2c2ccccc12)NC(=O)OC(C)(C)C)O
Canonical SMILES:
O=C(OCC1c2ccccc2c2c1cccc2)NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C25H30N2O6/c1-25(2,3)33-24(31)27-21(22(28)29)13-8-14-26-23(30)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m1/s1
InChIKey:
YEBWACZYMHWWEK-OAQYLSRUSA-N

Cite this record

CBID:797396 http://www.chembase.cn/molecule-797396.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-5-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
Synonyms
(R)-5-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-2-((tert-butoxycarbonyl)aMino)pentanoic acid
CAS Number
163336-15-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7232 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7232 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7663376  H Acceptors
H Donor LogD (pH = 5.5) 2.2262318 
LogD (pH = 7.4) 0.68342644  Log P 3.9609451 
Molar Refractivity 122.1613 cm3 Polarizability 48.794235 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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