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22839-12-9 molecular structure
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benzenesulfonic acid benzyl (2R)-2-aminopropanoate

ChemBase ID: 159608
Molecular Formular: C16H19NO5S
Molecular Mass: 337.39076
Monoisotopic Mass: 337.09839371
SMILES and InChIs

SMILES:
c1c(cccc1)S(=O)(=O)O.c1(COC(=O)[C@H](N)C)ccccc1
Canonical SMILES:
OS(=O)(=O)c1ccccc1.C[C@H](C(=O)OCc1ccccc1)N
InChI:
InChI=1S/C10H13NO2.C6H6O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;7-10(8,9)6-4-2-1-3-5-6/h2-6,8H,7,11H2,1H3;1-5H,(H,7,8,9)/t8-;/m1./s1
InChIKey:
NMAWDKFSKUHNLF-DDWIOCJRSA-N

Cite this record

CBID:159608 http://www.chembase.cn/molecule-159608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzenesulfonic acid benzyl (2R)-2-aminopropanoate
IUPAC Traditional name
benzenesulfonic acid benzyl (2R)-2-aminopropanoate
Synonyms
D-Alanine Benzyl Ester Benzenesulfonate
D-Alanine Benzyl Ester Benzenesulfonic Acid Salt
CAS Number
22839-12-9
PubChem SID
162253743
PubChem CID
46780097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A481525 external link Add to cart
PubChem 46780097 external link
Data Source Data ID Price
TRC
A481525 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5267084  LogD (pH = 7.4) 1.0203846 
Log P 1.2916559  Molar Refractivity 49.879 cm3
Polarizability 19.978762 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)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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