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218609-00-8 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-fluorophenyl)butanoic acid

ChemBase ID: 39313
Molecular Formular: C15H20FNO4
Molecular Mass: 297.3220032
Monoisotopic Mass: 297.13763635
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)F
Canonical SMILES:
OC(=O)C[C@@H](Cc1ccc(cc1)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey:
KEGMJLZICKHWIR-GFCCVEGCSA-N

Cite this record

CBID:39313 http://www.chembase.cn/molecule-39313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-fluorophenyl)butanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-4-(4-fluorophenyl)butanoic acid
Synonyms
Boc-(R)-3-amino-4-(4-fluorophenyl)-butyric acid
CAS Number
218609-00-8
MDL Number
MFCD01076280
PubChem SID
161002620
PubChem CID
7021573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 7021573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.370904  H Acceptors
H Donor LogD (pH = 5.5) 1.6387461 
LogD (pH = 7.4) -0.1130224  Log P 2.7972379 
Molar Refractivity 74.83 cm3 Polarizability 29.06398 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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