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139164-32-2 molecular structure
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ethyl (2R,3S)-3-hydroxy-3-(4-methanesulfonylphenyl)-2-(phenylformamido)propanoate

ChemBase ID: 160963
Molecular Formular: C19H21NO6S
Molecular Mass: 391.43814
Monoisotopic Mass: 391.1089584
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@@H]([C@H](C(=O)OCC)NC(=O)c1ccccc1)O)S(=O)(=O)C
Canonical SMILES:
CCOC(=O)[C@@H]([C@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)c1ccccc1
InChI:
InChI=1S/C19H21NO6S/c1-3-26-19(23)16(20-18(22)14-7-5-4-6-8-14)17(21)13-9-11-15(12-10-13)27(2,24)25/h4-12,16-17,21H,3H2,1-2H3,(H,20,22)/t16-,17+/m1/s1
InChIKey:
UIHAMDONOCRMPP-SJORKVTESA-N

Cite this record

CBID:160963 http://www.chembase.cn/molecule-160963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R,3S)-3-hydroxy-3-(4-methanesulfonylphenyl)-2-(phenylformamido)propanoate
IUPAC Traditional name
ethyl (2R,3S)-3-hydroxy-3-(4-methanesulfonylphenyl)-2-(phenylformamido)propanoate
Synonyms
threo-N-Benzoyl-β-hydroxy-4-(methylsulfonyl)-D-phenylalanine Ethyl Ester
(βS)-N-Benzoyl-β-hydroxy-4-(methylsulfonyl)-D-phenylalanine Ethyl Ester
CAS Number
139164-32-2
PubChem SID
162255098
PubChem CID
46780670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B208190 external link Add to cart
PubChem 46780670 external link
Data Source Data ID Price
TRC
B208190 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.424968  H Acceptors
H Donor LogD (pH = 5.5) 1.1746504 
LogD (pH = 7.4) 1.1746501  Log P 1.1746505 
Molar Refractivity 99.9594 cm3 Polarizability 39.37764 Å3
Polar Surface Area 109.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol 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

TRC TRC
Toronto Research Chemicals - B208190 external link
Intermediate in the preparation of Florfenicol.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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