Home > Compound List > Compound details
349-46-2 molecular structure
click picture or here to close

2-amino-3-{[(2S)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid

ChemBase ID: 293598
Molecular Formular: C6H12N2O4S2
Molecular Mass: 240.30048
Monoisotopic Mass: 240.02384887
SMILES and InChIs

SMILES:
N[C@H](CSSCC(C(=O)O)N)C(=O)O
Canonical SMILES:
NC(C(=O)O)CSSC[C@H](C(=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?/m1/s1
InChIKey:
LEVWYRKDKASIDU-SYPWQXSBSA-N

Cite this record

CBID:293598 http://www.chembase.cn/molecule-293598.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-{[(2S)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid
IUPAC Traditional name
2-amino-3-{[(2S)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid
Synonyms
D-Cystine
CAS Number
349-46-2
MDL Number
MFCD00002610
PubChem SID
180679129
PubChem CID
54029921

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33339 Please log in.
Data Source Data ID
PubChem 54029921 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

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle