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220498-02-2 molecular structure
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(3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-phenylpropanoic acid

ChemBase ID: 816298
Molecular Formular: C24H21NO4
Molecular Mass: 387.42784
Monoisotopic Mass: 387.14705816
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Canonical SMILES:
OC(=O)C[C@H](c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H21NO4/c26-23(27)14-22(16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m1/s1
InChIKey:
PTSLRPMRTOVHAB-JOCHJYFZSA-N

Cite this record

CBID:816298 http://www.chembase.cn/molecule-816298.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-phenylpropanoic acid
IUPAC Traditional name
(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid
Synonyms
FMOC-(R)-3-AMINO-3-PHENYLPROPIONIC ACID
CAS Number
220498-02-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40474 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40474 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2740755  H Acceptors
H Donor LogD (pH = 5.5) 3.2489588 
LogD (pH = 7.4) 1.516091  Log P 4.4978056 
Molar Refractivity 109.0654 cm3 Polarizability 43.59756 Å3
Polar Surface Area 75.63 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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