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631915-50-9 molecular structure
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2-[3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]acetic acid

ChemBase ID: 39275
Molecular Formular: C24H21NO4
Molecular Mass: 387.42784
Monoisotopic Mass: 387.14705816
SMILES and InChIs

SMILES:
c1(cccc(c1)CC(=O)O)CNC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
OC(=O)Cc1cccc(c1)CNC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H21NO4/c26-23(27)13-16-6-5-7-17(12-16)14-25-24(28)29-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22H,13-15H2,(H,25,28)(H,26,27)
InChIKey:
YQDLUJIUWRFNCH-UHFFFAOYSA-N

Cite this record

CBID:39275 http://www.chembase.cn/molecule-39275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]acetic acid
IUPAC Traditional name
[3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]acetic acid
Synonyms
Fmoc-(3-aminomethylphenyl)acetic acid
CAS Number
631915-50-9
MDL Number
MFCD06656460
PubChem SID
161002582
PubChem CID
2756081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2756081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9822445  H Acceptors
H Donor LogD (pH = 5.5) 2.8342552 
LogD (pH = 7.4) 1.1916256  Log P 4.3607907 
Molar Refractivity 109.9188 cm3 Polarizability 43.59387 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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