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332121-93-4 molecular structure
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2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-methoxybenzoic acid

ChemBase ID: 38821
Molecular Formular: C23H19NO5
Molecular Mass: 389.40066
Monoisotopic Mass: 389.12632271
SMILES and InChIs

SMILES:
c1(cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC)C(=O)O
Canonical SMILES:
COc1ccc(c(c1)C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H19NO5/c1-28-14-10-11-21(19(12-14)22(25)26)24-23(27)29-13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-12,20H,13H2,1H3,(H,24,27)(H,25,26)
InChIKey:
KSFFCSQFNZYKTE-UHFFFAOYSA-N

Cite this record

CBID:38821 http://www.chembase.cn/molecule-38821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-methoxybenzoic acid
2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-methoxybenzoic acid
IUPAC Traditional name
2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-methoxybenzoic acid
Synonyms
Fmoc-2-amino-5-methoxybenzoic acid
CAS Number
332121-93-4
MDL Number
MFCD02682215
PubChem SID
161002128
PubChem CID
22593486

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22593486 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9537103  H Acceptors
H Donor LogD (pH = 5.5) 2.0114763 
LogD (pH = 7.4) 1.0362139  Log P 4.51605 
Molar Refractivity 109.2764 cm3 Polarizability 42.38173 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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