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16652-76-9 molecular structure
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4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-3-methylbutanoate

ChemBase ID: 130943
Molecular Formular: C19H25NO5S
Molecular Mass: 379.4705
Monoisotopic Mass: 379.14534391
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CC(C)[C@@H](C(=O)OCc1ccccc1)N
Canonical SMILES:
N[C@H](C(=O)OCc1ccccc1)C(C)C.Cc1ccc(cc1)S(=O)(=O)O
InChI:
InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChIKey:
QWUQVUDPBXFOKF-MERQFXBCSA-N

Cite this record

CBID:130943 http://www.chembase.cn/molecule-130943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-3-methylbutanoate
IUPAC Traditional name
toluenesulfonic acid benzyl (2S)-2-amino-3-methylbutanoate
Synonyms
Benzyl L-valinate p-toluenesulfonate
H-Val-OBzl.p-tosylate
L-Valine benzyl ester p-toluenesulfonate
L-Valine benzyl ester p-toluenesulfonate salt
L-缬氨酸苄 p-甲苯磺酸酯
L-缬氨酸苄酯 对甲苯磺酸盐
CAS Number
16652-76-9
EC Number
240-702-6
MDL Number
MFCD00038908
Beilstein Number
3643436
PubChem SID
162225221
24890036
24900735
PubChem CID
11567066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11567066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.23362346  LogD (pH = 7.4) 1.8380665 
Log P 2.179151  Molar Refractivity 58.8746 cm3
Polarizability 23.664743 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
160-160 °C expand Show data source
160-162°C expand Show data source
Boiling Point
160-162°C expand Show data source
Optical Rotation
[α]20/D -3.7±0.3°, c = 3.2% in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Linear Formula
(CH3)2CHCH(NH2)COOCH2C6H5 · CH3C6H4SO3H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 94651 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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