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770742-93-3 molecular structure
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(2S)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid

ChemBase ID: 795774
Molecular Formular: C6H11NO2S
Molecular Mass: 161.22204
Monoisotopic Mass: 161.0510496
SMILES and InChIs

SMILES:
C(=O)([C@@H](CSCC=C)N)O
Canonical SMILES:
N[C@@H](C(=O)O)CSCC=C
InChI:
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1
InChIKey:
ZFAHNWWNDFHPOH-RXMQYKEDSA-N

Cite this record

CBID:795774 http://www.chembase.cn/molecule-795774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid
Synonyms
(S)-3-(Allylthio)-2-aMinopropanoic acid
CAS Number
770742-93-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O512 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5273228  H Acceptors
H Donor LogD (pH = 5.5) -1.7770348 
LogD (pH = 7.4) -1.784013  Log P -1.7769768 
Molar Refractivity 42.0865 cm3 Polarizability 16.65701 Å3
Polar Surface Area 63.32 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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