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556-27-4 molecular structure
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2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid

ChemBase ID: 105785
Molecular Formular: C6H11NO3S
Molecular Mass: 177.22144
Monoisotopic Mass: 177.04596422
SMILES and InChIs

SMILES:
NC(CS(=O)CC=C)C(=O)O
Canonical SMILES:
NC(C(=O)O)CS(=O)CC=C
InChI:
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
InChIKey:
XUHLIQGRKRUKPH-UHFFFAOYSA-N

Cite this record

CBID:105785 http://www.chembase.cn/molecule-105785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid
IUPAC Traditional name
allin
Synonyms
3-(2-Propenylsulfinyl)alanine
ALLIIN
CAS Number
556-27-4
EC Number
209-118-9
PubChem SID
162093855
PubChem CID
121922

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02194125 external link Add to cart Please log in.
Data Source Data ID
PubChem 121922 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8372514  H Acceptors
H Donor LogD (pH = 5.5) -3.7407596 
LogD (pH = 7.4) -3.7753744  Log P -3.7406127 
Molar Refractivity 43.7226 cm3 Polarizability 17.255266 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-165°C expand Show data source
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194125 external link
(3-(2-Propenylsulfinyl)alanine)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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