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88224-00-4 molecular structure
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4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-3-phenylpropanoate

ChemBase ID: 139201
Molecular Formular: C19H23NO5S
Molecular Mass: 377.45462
Monoisotopic Mass: 377.12969384
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)O.C=CCOC(=O)[C@H](Cc1ccccc1)N
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.C=CCOC(=O)[C@H](Cc1ccccc1)N
InChI:
InChI=1S/C12H15NO2.C7H8O3S/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-7,11H,1,8-9,13H2;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChIKey:
PKXPRZFLCJFMHN-MERQFXBCSA-N

Cite this record

CBID:139201 http://www.chembase.cn/molecule-139201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-3-phenylpropanoate
IUPAC Traditional name
toluenesulfonic acid prop-2-en-1-yl (2S)-2-amino-3-phenylpropanoate
Synonyms
L-Phenylalanine allyl ester p-toluenesulfonate salt
L-苯丙氨酸烯丙酯 对甲苯磺酸盐
CAS Number
88224-00-4
MDL Number
MFCD00043306
Beilstein Number
5212778
PubChem SID
162233449
24887250
PubChem CID
45072173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
78055 external link Add to cart Please log in.
Data Source Data ID
PubChem 45072173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.48615032  LogD (pH = 7.4) 1.8188899 
Log P 1.9547589  Molar Refractivity 59.0481 cm3
Polarizability 23.429575 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155-158 °C expand Show data source
Optical Rotation
[α]20/D +10.5±1°, c = 1% in DMF expand Show data source
MSDS Link
Download expand Show data source
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
Empirical Formula (Hill Notation)
C12H15NO2 · C7H8O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 78055 external link
Other Notes
Used in peptide and N-glycopeptide synthesis; the ester is selectively deblocked with (Ph3P)3RhCl1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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