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218457-73-9 molecular structure
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(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanedioic acid

ChemBase ID: 38755
Molecular Formular: C21H21NO6
Molecular Mass: 383.39454
Monoisotopic Mass: 383.1368874
SMILES and InChIs

SMILES:
C(CC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Canonical SMILES:
OC(=O)CCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H21NO6/c23-19(24)11-5-10-18(20(25)26)22-21(27)28-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m1/s1
InChIKey:
DSQHYGKLDYXUSA-GOSISDBHSA-N

Cite this record

CBID:38755 http://www.chembase.cn/molecule-38755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanedioic acid
IUPAC Traditional name
(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanedioic acid
Synonyms
Fmoc-D-2-aminoadipic acid
CAS Number
218457-73-9
MDL Number
MFCD01317727
PubChem SID
161002062
PubChem CID
44784798

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 44784798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.452473  H Acceptors
H Donor LogD (pH = 5.5) -0.22759698 
LogD (pH = 7.4) -3.333249  Log P 3.136735 
Molar Refractivity 99.9685 cm3 Polarizability 40.046955 Å3
Polar Surface Area 112.93 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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