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20845-16-3 molecular structure
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(2S)-1,5-dioxo-1,5-bis(prop-2-en-1-yloxy)pentan-2-aminium 4-methylbenzene-1-sulfonate

ChemBase ID: 131919
Molecular Formular: C18H25NO7S
Molecular Mass: 399.4586
Monoisotopic Mass: 399.13517315
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].C=CCOC(=O)CC[C@@H](C(=O)OCC=C)[NH3+]
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].C=CCOC(=O)CC[C@@H](C(=O)OCC=C)[NH3+]
InChI:
InChI=1S/C11H17NO4.C7H8O3S/c1-3-7-15-10(13)6-5-9(12)11(14)16-8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9H,1-2,5-8,12H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKey:
CXIWDQLHGWDUTO-FVGYRXGTSA-N

Cite this record

CBID:131919 http://www.chembase.cn/molecule-131919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1,5-dioxo-1,5-bis(prop-2-en-1-yloxy)pentan-2-aminium 4-methylbenzene-1-sulfonate
IUPAC Traditional name
(2S)-1,5-dioxo-1,5-bis(prop-2-en-1-yloxy)pentan-2-aminium tosylate
Synonyms
L-Glutamic acid bis-allyl ester p-toluenesulfonate salt
L-Glutamic acid diallyl ester p-toluenesulfonate salt
CAS Number
20845-16-3
MDL Number
MFCD00043307
PubChem SID
162226196
PubChem CID
71308491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.035606  LogD (pH = 7.4) 0.53068715 
Log P 0.8224257  Molar Refractivity 70.4441 cm3
Polarizability 23.535532 Å3 Polar Surface Area 80.24 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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