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67436-13-9 molecular structure
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(2R)-3-(tert-butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38920
Molecular Formular: C22H25NO4S
Molecular Mass: 399.5032
Monoisotopic Mass: 399.15042929
SMILES and InChIs

SMILES:
[C@H](CSC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)CSC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C22H25NO4S/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKey:
IXAYZHCPEYTWHW-IBGZPJMESA-N

Cite this record

CBID:38920 http://www.chembase.cn/molecule-38920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(tert-butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-(tert-butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Nα-Fmoc-S-tert-butyl-L-cysteine
Fmoc-Cys(tBu)-OH
Fmoc-S-t-butyl-L-cysteine
Nα-(9-芴甲氧羰基)-S-叔丁基-L-半胱氨酸
CAS Number
67436-13-9
MDL Number
MFCD00037130
Beilstein Number
4577031
PubChem SID
161002227
24871087
PubChem CID
7009544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7009544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8966813  H Acceptors
H Donor LogD (pH = 5.5) 2.61461 
LogD (pH = 7.4) 1.0082014  Log P 4.223504 
Molar Refractivity 110.9076 cm3 Polarizability 44.426586 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false 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)
C22H25NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47516 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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