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167993-24-0 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoic acid

ChemBase ID: 809318
Molecular Formular: C14H17F2NO4
Molecular Mass: 301.2858864
Monoisotopic Mass: 301.11256447
SMILES and InChIs

SMILES:
N([C@H](Cc1c(cc(cc1)F)F)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccc(cc1F)F
InChI:
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey:
JNELGIOSRKVOJY-LLVKDONJSA-N

Cite this record

CBID:809318 http://www.chembase.cn/molecule-809318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(2,4-difluorophenyl)propanoic acid
Synonyms
BOC-2,4-DIFLUORO-D-PHENYLALANINE
CAS Number
167993-24-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27610 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27610 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.612348  H Acceptors
H Donor LogD (pH = 5.5) 0.9716717 
LogD (pH = 7.4) -0.4835772  Log P 2.8551164 
Molar Refractivity 70.4221 cm3 Polarizability 27.0317 Å3
Polar Surface Area 75.63 Å2

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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