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147688-40-2 molecular structure
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(2S)-3-[4-({[(2-bromophenyl)methoxy]carbonyl}oxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 287267
Molecular Formular: C32H26BrNO7
Molecular Mass: 616.45534
Monoisotopic Mass: 615.08926418
SMILES and InChIs

SMILES:
Brc1ccccc1COC(=O)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCc1ccccc1Br
InChI:
InChI=1S/C32H26BrNO7/c33-28-12-6-1-7-21(28)18-40-32(38)41-22-15-13-20(14-16-22)17-29(30(35)36)34-31(37)39-19-27-25-10-4-2-8-23(25)24-9-3-5-11-26(24)27/h1-16,27,29H,17-19H2,(H,34,37)(H,35,36)/t29-/m0/s1
InChIKey:
KDNBLNJKURMWNG-LJAQVGFWSA-N

Cite this record

CBID:287267 http://www.chembase.cn/molecule-287267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[4-({[(2-bromophenyl)methoxy]carbonyl}oxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-[4-({[(2-bromophenyl)methoxy]carbonyl}oxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-Tyr(2-Br-Z)-OH
CAS Number
147688-40-2
MDL Number
MFCD00065683
PubChem SID
180672798
PubChem CID
12132761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD131441 Please log in.
Data Source Data ID
PubChem 12132761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4109209  H Acceptors
H Donor LogD (pH = 5.5) 5.344294 
LogD (pH = 7.4) 4.0212917  Log P 7.4214215 
Molar Refractivity 154.1875 cm3 Polarizability 61.013393 Å3
Polar Surface Area 111.16 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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