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511272-40-5 molecular structure
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(3R)-3-(3,4-dimethoxyphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

ChemBase ID: 812557
Molecular Formular: C26H25NO6
Molecular Mass: 447.4798
Monoisotopic Mass: 447.16818753
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1cc(c(cc1)OC)OC)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Canonical SMILES:
COc1cc(ccc1OC)[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
InChI:
InChI=1S/C26H25NO6/c1-31-23-12-11-16(13-24(23)32-2)22(14-25(28)29)27-26(30)33-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-13,21-22H,14-15H2,1-2H3,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKey:
QSMAODFWAGUNGQ-JOCHJYFZSA-N

Cite this record

CBID:812557 http://www.chembase.cn/molecule-812557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-(3,4-dimethoxyphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
IUPAC Traditional name
(3R)-3-(3,4-dimethoxyphenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
FMOC-(R)-3-AMINO-3-(3,4-DIMETHOXY-PHENYL)-PROPIONIC ACID
CAS Number
511272-40-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32783 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9766428  H Acceptors
H Donor LogD (pH = 5.5) 2.6505442 
LogD (pH = 7.4) 1.0101497  Log P 4.182463 
Molar Refractivity 121.9918 cm3 Polarizability 48.621754 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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