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56488-60-9 molecular structure
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(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

ChemBase ID: 127586
Molecular Formular: C7H14N2O6S
Molecular Mass: 254.26086
Monoisotopic Mass: 254.05725718
SMILES and InChIs

SMILES:
O=C(NCCS(=O)(=O)O)CC[C@@H](C(=O)O)N
Canonical SMILES:
O=C(CC[C@@H](C(=O)O)N)NCCS(=O)(=O)O
InChI:
InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1
InChIKey:
WGXUDTHMEITUBO-YFKPBYRVSA-N

Cite this record

CBID:127586 http://www.chembase.cn/molecule-127586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid
IUPAC Traditional name
(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid
Synonyms
γ-Glutamyltaurine
γ-L-Glutamyltaurine
Glutaurine
CAS Number
56488-60-9
PubChem SID
162221905
PubChem CID
68759
Chemspider ID
62003
Wikipedia Title
Glutaurine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.2688937  H Acceptors
H Donor LogD (pH = 5.5) -6.952065 
LogD (pH = 7.4) -7.1358504  Log P -3.6168013 
Molar Refractivity 52.6929 cm3 Polarizability 21.827333 Å3
Polar Surface Area 146.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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