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500789-03-7 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(2-fluorophenyl)propanoic acid

ChemBase ID: 812514
Molecular Formular: C14H18FNO4
Molecular Mass: 283.2954232
Monoisotopic Mass: 283.12198628
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1c(cccc1)F)NC(=O)OC(C)(C)C)O
Canonical SMILES:
OC(=O)C[C@H](c1ccccc1F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
RJWRQSGZCKYLML-LLVKDONJSA-N

Cite this record

CBID:812514 http://www.chembase.cn/molecule-812514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(2-fluorophenyl)propanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-3-(2-fluorophenyl)propanoic acid
Synonyms
BOC-(R)-3-AMINO-3-(2-FLUORO-PHENYL)-PROPIONIC ACID
CAS Number
500789-03-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32731 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32731 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2661924  H Acceptors
H Donor LogD (pH = 5.5) 1.2523245 
LogD (pH = 7.4) -0.47876954  Log P 2.5085766 
Molar Refractivity 70.075 cm3 Polarizability 27.236834 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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