Home > Compound List > Compound details
142121-93-5 molecular structure
click picture or here to close

2-{[(tert-butoxy)carbonyl]amino}-2-(4-fluorophenyl)acetic acid

ChemBase ID: 94647
Molecular Formular: C13H16FNO4
Molecular Mass: 269.2688432
Monoisotopic Mass: 269.10633622
SMILES and InChIs

SMILES:
Fc1ccc(cc1)C(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C(c1ccc(cc1)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKey:
IEQBOUSLFRLKKX-UHFFFAOYSA-N

Cite this record

CBID:94647 http://www.chembase.cn/molecule-94647.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-2-(4-fluorophenyl)acetic acid
IUPAC Traditional name
[(tert-butoxycarbonyl)amino](4-fluorophenyl)acetic acid
Synonyms
4-Fluorophenylglycine-N-Boc protected
CAS Number
142121-93-5
MDL Number
MFCD02682471
PubChem SID
162081301
PubChem CID
21901296

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC2107 external link Add to cart Please log in.
Data Source Data ID
PubChem 21901296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6468787  H Acceptors
H Donor LogD (pH = 5.5) 0.57363886 
LogD (pH = 7.4) -0.9023484  Log P 2.4237533 
Molar Refractivity 65.4507 cm3 Polarizability 25.413666 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle