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(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid
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ChemBase ID:
127586
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Molecular Formular:
C7H14N2O6S
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Molecular Mass:
254.26086
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Monoisotopic Mass:
254.05725718
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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
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Cite this record
CBID:127586 http://www.chembase.cn/molecule-127586.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid
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IUPAC Traditional name
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(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid
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Synonyms
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γ-Glutamyltaurine
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γ-L-Glutamyltaurine
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Glutaurine
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-1.2688937
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-6.952065
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LogD (pH = 7.4)
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-7.1358504
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Log P
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-3.6168013
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Molar Refractivity
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52.6929 cm3
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Polarizability
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21.827333 Å3
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Polar Surface Area
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146.79 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent