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136743-62-9 molecular structure
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(2S)-2-amino-3-{[(2S)-2-amino-2-carboxy(-13C)ethyl]disulfanyl}(1-13C)propanoic acid

ChemBase ID: 135667
Molecular Formular: C6H12N2O4S2
Molecular Mass: 242.28578968
Monoisotopic Mass: 242.03055855
SMILES and InChIs

SMILES:
C([C@@H]([13C](=O)O)N)SSC[C@@H]([13C](=O)O)N
Canonical SMILES:
N[C@H]([13C](=O)O)CSSC[C@@H]([13C](=O)O)N
InChI:
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/i5+1,6+1
InChIKey:
LEVWYRKDKASIDU-RDMIOTRCSA-N

Cite this record

CBID:135667 http://www.chembase.cn/molecule-135667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-{[(2S)-2-amino-2-carboxy(-13C)ethyl]disulfanyl}(1-13C)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-{[(2S)-2-amino-2-carboxy(-13C)ethyl]disulfanyl}(1-13C)propanoic acid
Synonyms
L-Cystine-1,1′-13C2
L-胱氨酸-1,1′-13C2
CAS Number
136743-62-9
MDL Number
MFCD09842707
PubChem SID
162229940
PubChem CID
71309362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
676136 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5564231  H Acceptors
H Donor LogD (pH = 5.5) -5.897319 
LogD (pH = 7.4) -5.9155164  Log P -5.897688 
Molar Refractivity 54.8718 cm3 Polarizability 22.177225 Å3
Polar Surface Area 126.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240 °C expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 242.27 by atom % calculation expand Show data source
Linear Formula
-[SCH2CH(NH2)13COOH]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 676136 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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