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146987-10-2 molecular structure
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(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

ChemBase ID: 151591
Molecular Formular: C31H38N4O6S
Molecular Mass: 594.72162
Monoisotopic Mass: 594.25120596
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)O
Canonical SMILES:
O=C(NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C31H38N4O6S/c36-27(15-6-5-14-26-28-25(18-42-26)33-30(39)35-28)32-16-8-7-13-24(29(37)38)34-31(40)41-17-23-21-11-3-1-9-19(21)20-10-2-4-12-22(20)23/h1-4,9-12,23-26,28H,5-8,13-18H2,(H,32,36)(H,34,40)(H,37,38)(H2,33,35,39)/t24-,25-,26-,28-/m0/s1
InChIKey:
OFIBQNGDYNGUEZ-OBXRUURASA-N

Cite this record

CBID:151591 http://www.chembase.cn/molecule-151591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
IUPAC Traditional name
(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
Synonyms
Fmoc-Lys(biotinyl)-OH
Nα-Biotinyl-Nε-Fmoc-L-lysine
Nα-Fmoc-Nε-biotinyl-L-lysine
ε-Biotinoyl-α-(9-fluorenylmethoxycarbonyl)-L-lysine
Fmoc Biocytin
Nα-生物素基-Nε-Fmoc-L-赖氨酸
Nα-Fmoc-Nε-生物素-L-赖氨酸
CAS Number
146987-10-2
MDL Number
MFCD00270741
PubChem SID
24886602
162245743
24895000
PubChem CID
11039242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11039242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7717614  H Acceptors
H Donor LogD (pH = 5.5) 1.5454832 
LogD (pH = 7.4) -1.2550269E-4  Log P 3.2750323 
Molar Refractivity 158.7403 cm3 Polarizability 63.114754 Å3
Polar Surface Area 145.86 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
acetonitrile: soluble expand Show data source
DMF: soluble 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Shipped in
wet ice expand Show data source
Mol. Weight
mol wt 594.72 expand Show data source
Empirical Formula (Hill Notation)
C31H38N4O6S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73749 external link
Other Notes
Synthesis of site-specific biotinylated probes1
Packaging
500 mg in poly bottle
Sigma Aldrich - F9676 external link
Application
Useful in automated synthesis of biotinylated peptides.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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