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511272-39-2 molecular structure
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(3R)-3-(2,3-dimethoxyphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

ChemBase ID: 812556
Molecular Formular: C26H25NO6
Molecular Mass: 447.4798
Monoisotopic Mass: 447.16818753
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1c(c(ccc1)OC)OC)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Canonical SMILES:
COc1c(OC)cccc1[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
InChI:
InChI=1S/C26H25NO6/c1-31-23-13-7-12-20(25(23)32-2)22(14-24(28)29)27-26(30)33-15-21-18-10-5-3-8-16(18)17-9-4-6-11-19(17)21/h3-13,21-22H,14-15H2,1-2H3,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKey:
CNAYAYQWGPUKMH-JOCHJYFZSA-N

Cite this record

CBID:812556 http://www.chembase.cn/molecule-812556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-(2,3-dimethoxyphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
IUPAC Traditional name
(3R)-3-(2,3-dimethoxyphenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
FMOC-(R)-3-AMINO-3-(2,3-DIMETHOXY-PHENYL)-PROPIONIC ACID
CAS Number
511272-39-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32782 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.978404  H Acceptors
H Donor LogD (pH = 5.5) 2.6522367 
LogD (pH = 7.4) 1.0111375  Log P 4.182463 
Molar Refractivity 121.9918 cm3 Polarizability 48.622017 Å3
Polar Surface Area 94.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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