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266360-56-9 molecular structure
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(2R)-3-(2,6-difluorophenyl)-2-acetamidopropanoic acid

ChemBase ID: 287394
Molecular Formular: C11H11F2NO3
Molecular Mass: 243.2067464
Monoisotopic Mass: 243.07069966
SMILES and InChIs

SMILES:
O=C(O)[C@@H](Cc1c(F)cccc1F)NC(=O)C
Canonical SMILES:
OC(=O)[C@@H](Cc1c(F)cccc1F)NC(=O)C
InChI:
InChI=1S/C11H11F2NO3/c1-6(15)14-10(11(16)17)5-7-8(12)3-2-4-9(7)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKey:
SOVRNHLRLBIHRI-SNVBAGLBSA-N

Cite this record

CBID:287394 http://www.chembase.cn/molecule-287394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(2,6-difluorophenyl)-2-acetamidopropanoic acid
IUPAC Traditional name
(2R)-3-(2,6-difluorophenyl)-2-acetamidopropanoic acid
Synonyms
N-Acetyl-3-(2,6-difluorophenyl)-D-alanine
CAS Number
266360-56-9
PubChem SID
180672925
PubChem CID
27281402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD142933 Please log in.
Data Source Data ID
PubChem 27281402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3151734  H Acceptors
H Donor LogD (pH = 5.5) -0.98658276 
LogD (pH = 7.4) -2.240975  Log P 1.1818656 
Molar Refractivity 54.9929 cm3 Polarizability 20.838284 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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