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15985-39-4 molecular structure
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(2S)-2-amino-4-[imino(methyl)oxo-λ6-sulfanyl]butanoic acid

ChemBase ID: 795705
Molecular Formular: C5H12N2O3S
Molecular Mass: 180.22538
Monoisotopic Mass: 180.05686325
SMILES and InChIs

SMILES:
C(=O)([C@H](CCS(=O)(=N)C)N)O
Canonical SMILES:
OC(=O)[C@H](CCS(=O)(=N)C)N
InChI:
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
InChIKey:
SXTAYKAGBXMACB-DPVSGNNYSA-N

Cite this record

CBID:795705 http://www.chembase.cn/molecule-795705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-[imino(methyl)oxo-λ6-sulfanyl]butanoic acid
IUPAC Traditional name
L-methionine sulfoximine
Synonyms
(2S)-2-AMino-4-(S-MethylsulfoniMidoyl)butanoic acid
CAS Number
15985-39-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O184 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O184 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8865596  H Acceptors
H Donor LogD (pH = 5.5) -4.447861 
LogD (pH = 7.4) -4.453787  Log P -4.446533 
Molar Refractivity 40.2168 cm3 Polarizability 16.919283 Å3
Polar Surface Area 104.24 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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