Home > Compound List > Compound details
115520-21-3 molecular structure
click picture or here to close

pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate

ChemBase ID: 152491
Molecular Formular: C43H30F5NO4S
Molecular Mass: 751.759616
Monoisotopic Mass: 751.18157055
SMILES and InChIs

SMILES:
c1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C43H30F5NO4S/c44-35-36(45)38(47)40(39(48)37(35)46)53-41(50)34(49-42(51)52-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-54-43(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,49,51)/t34-/m0/s1
InChIKey:
FDAUCYDVXIPBDR-UMSFTDKQSA-N

Cite this record

CBID:152491 http://www.chembase.cn/molecule-152491.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate
IUPAC Traditional name
pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate
Synonyms
Nα-Fmoc-S-trityl-L-cysteine pentafluorophenyl ester
Fmoc-Cys(Trt)-OPfp
Nα-芴甲氧羰基-S-三苯甲基-L-半胱氨酸五氟苯酯
CAS Number
115520-21-3
MDL Number
MFCD00065639
Beilstein Number
4225739
PubChem SID
162246636
24871046
PubChem CID
11050947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
47476 external link Add to cart Please log in.
Data Source Data ID
PubChem 11050947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.066633  H Acceptors
H Donor LogD (pH = 5.5) 10.843861 
LogD (pH = 7.4) 10.843779  Log P 10.843862 
Molar Refractivity 197.7809 cm3 Polarizability 75.802895 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C43H30F5NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47476 external link
Packaging
5 g in poly bottle

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