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220497-79-0 molecular structure
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(2R)-3-(2-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 39022
Molecular Formular: C24H20BrNO4
Molecular Mass: 466.3239
Monoisotopic Mass: 465.05757013
SMILES and InChIs

SMILES:
c1cc(c(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Canonical SMILES:
O=C(N[C@@H](C(=O)O)Cc1ccccc1Br)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20BrNO4/c25-21-12-6-1-7-15(21)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
InChIKey:
GRJPAUULVKPBHU-JOCHJYFZSA-N

Cite this record

CBID:39022 http://www.chembase.cn/molecule-39022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(2-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-(2-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
2-Bromo-L-phenylalanine, N-FMOC protected
Fmoc-2-bromo-D-phenylalanine
CAS Number
220497-79-0
220497-47-2
MDL Number
MFCD01311770
MFCD01311743
PubChem SID
161002329
PubChem CID
7006559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7006559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1689246  H Acceptors
H Donor LogD (pH = 5.5) 3.163967 
LogD (pH = 7.4) 2.0196452  Log P 5.470396 
Molar Refractivity 116.8189 cm3 Polarizability 46.27809 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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