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507472-18-6 molecular structure
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(3S)-3-(3-bromophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

ChemBase ID: 812542
Molecular Formular: C24H20BrNO4
Molecular Mass: 466.3239
Monoisotopic Mass: 465.05757013
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1cc(ccc1)Br)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Canonical SMILES:
O=C(N[C@H](c1cccc(c1)Br)CC(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20BrNO4/c25-16-7-5-6-15(12-16)22(13-23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey:
KGNRGFVZQISFCT-QFIPXVFZSA-N

Cite this record

CBID:812542 http://www.chembase.cn/molecule-812542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-(3-bromophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
IUPAC Traditional name
(3S)-3-(3-bromophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
FMOC-(S)-3-AMINO-3-(3-BROMO-PHENYL)-PROPIONIC ACID
CAS Number
507472-18-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32768 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32768 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5526125  H Acceptors
H Donor LogD (pH = 5.5) 3.3255184 
LogD (pH = 7.4) 1.9075629  Log P 5.266558 
Molar Refractivity 116.6882 cm3 Polarizability 46.274967 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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