Home > Compound List > Compound details
269398-93-8 molecular structure
click picture or here to close

(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(pentafluorophenyl)butanoic acid

ChemBase ID: 39319
Molecular Formular: C15H16F5NO4
Molecular Mass: 369.283856
Monoisotopic Mass: 369.0999491
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)F)F)F)F
Canonical SMILES:
OC(=O)C[C@@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)21-6(5-8(22)23)4-7-9(16)11(18)13(20)12(19)10(7)17/h6H,4-5H2,1-3H3,(H,21,24)(H,22,23)/t6-/m1/s1
InChIKey:
BXJBNSOJUYXDRT-ZCFIWIBFSA-N

Cite this record

CBID:39319 http://www.chembase.cn/molecule-39319.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(pentafluorophenyl)butanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-4-(pentafluorophenyl)butanoic acid
Synonyms
Boc-(R)-3-amino-4-pentafluoro-phenylbutyric acid
CAS Number
269398-93-8
MDL Number
MFCD01860940
PubChem SID
161002626
PubChem CID
7009771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
042228 external link Add to cart Please log in.
Data Source Data ID
PubChem 7009771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.357545  H Acceptors
H Donor LogD (pH = 5.5) 1.2399317 
LogD (pH = 7.4) -0.045243762  Log P 3.3680456 
Molar Refractivity 75.6956 cm3 Polarizability 28.419237 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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