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850080-89-6 molecular structure
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(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4,5,6-13C6)hexanoic acid

ChemBase ID: 135846
Molecular Formular: C26H32N2O6
Molecular Mass: 476.48482682
Monoisotopic Mass: 476.24023557
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)[15NH][13CH2][13CH2][13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C([15NH][13C@H]([13C](=O)O)[13CH2][13CH2][13CH2][13CH2][15NH]C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1/i8+1,9+1,14+1,15+1,22+1,23+1,27+1,28+1
InChIKey:
UMRUUWFGLGNQLI-OYSAUITLSA-N

Cite this record

CBID:135846 http://www.chembase.cn/molecule-135846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4,5,6-13C6)hexanoic acid
IUPAC Traditional name
(2S)-6-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4,5,6-13C6)hexanoic acid
Synonyms
L-Lysine-13C6.15N2, α-N-Fmoc, ε-N-t-Boc
Fmoc-Lys(Boc)-OH-13C6,15N2
CAS Number
850080-89-6
MDL Number
MFCD08702960
PubChem SID
162230117
PubChem CID
71309439

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
653632 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.64854  H Acceptors
H Donor LogD (pH = 5.5) 2.5570035 
LogD (pH = 7.4) 1.0800352  Log P 4.405514 
Molar Refractivity 126.7623 cm3 Polarizability 50.63361 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-135 °C(lit.) expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
98 atom % 13C expand Show data source
98 atom % 15N expand Show data source
Mol. Weight
mol wt 476.36 by atom % calculation expand Show data source
Linear Formula
t-Boc-15NH13CH213CH213CH213CH213CH[15NH-Fmoc]13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653632 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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