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511272-31-4 molecular structure
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(3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-methoxyphenyl)propanoic acid

ChemBase ID: 812549
Molecular Formular: C25H23NO5
Molecular Mass: 417.45382
Monoisotopic Mass: 417.15762284
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1c(cccc1)OC)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Canonical SMILES:
COc1ccccc1[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
InChI:
InChI=1S/C25H23NO5/c1-30-23-13-7-6-12-20(23)22(14-24(27)28)26-25(29)31-15-21-18-10-4-2-8-16(18)17-9-3-5-11-19(17)21/h2-13,21-22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m1/s1
InChIKey:
JMHQFXYSVGDAGJ-JOCHJYFZSA-N

Cite this record

CBID:812549 http://www.chembase.cn/molecule-812549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-methoxyphenyl)propanoic acid
IUPAC Traditional name
(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-methoxyphenyl)propanoic acid
Synonyms
FMOC-(R)-3-AMINO-3-(2-METHOXY-PHENYL)-PROPIONIC ACID
CAS Number
511272-31-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32775 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32775 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.105229  H Acceptors
H Donor LogD (pH = 5.5) 2.9313807 
LogD (pH = 7.4) 1.2444894  Log P 4.3401346 
Molar Refractivity 115.5286 cm3 Polarizability 46.105076 Å3
Polar Surface Area 84.86 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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