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80082-65-1 molecular structure
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rel-(2R,3R)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid

ChemBase ID: 797419
Molecular Formular: C4H8N2O4S
Molecular Mass: 180.18232
Monoisotopic Mass: 180.02047775
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](N(C1=O)S(=O)(=O)O)C)N
Canonical SMILES:
C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O
InChI:
InChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)11(8,9)10/h2-3H,5H2,1H3,(H,8,9,10)/t2-,3-/m0/s1
InChIKey:
ISUIVWNWEDIHJD-HRFVKAFMSA-N

Cite this record

CBID:797419 http://www.chembase.cn/molecule-797419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(2R,3R)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
IUPAC Traditional name
rel-(2R,3R)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
Synonyms
(2S)-trans-3-AMino-2-Methyl-4-oxoazetidine-1-sulphonic acid
CAS Number
80082-65-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7330 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7330 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.7366264  H Acceptors
H Donor LogD (pH = 5.5) -2.7792308 
LogD (pH = 7.4) -3.747483  Log P -2.6808972 
Molar Refractivity 35.3236 cm3 Polarizability 15.160239 Å3
Polar Surface Area 100.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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