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870-93-9 molecular structure
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2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid

ChemBase ID: 69476
Molecular Formular: C8H16N2O4S2
Molecular Mass: 268.35364
Monoisotopic Mass: 268.055149
SMILES and InChIs

SMILES:
C(=O)(C(N)CCSSCCC(N)C(=O)O)O
Canonical SMILES:
NC(C(=O)O)CCSSCCC(C(=O)O)N
InChI:
InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
InChIKey:
ZTVZLYBCZNMWCF-UHFFFAOYSA-N

Cite this record

CBID:69476 http://www.chembase.cn/molecule-69476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid
IUPAC Traditional name
homocystine
Synonyms
DL-4,4'-Dithio-bis[2-aminobutanoic acid]
DL-Homocystine
CAS Number
870-93-9
462-10-2
EC Number
212-803-5
MDL Number
MFCD00063095
PubChem SID
162035202
PubChem CID
10010

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8009555  H Acceptors
H Donor LogD (pH = 5.5) -5.320504 
LogD (pH = 7.4) -5.326616  Log P -5.320484 
Molar Refractivity 64.3818 cm3 Polarizability 25.817242 Å3
Polar Surface Area 126.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215591 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157893 external link
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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