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203854-49-3 molecular structure
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(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-7-(formyloxy)-7-methyloctanoic acid

ChemBase ID: 298028
Molecular Formular: C25H29NO6
Molecular Mass: 439.50086
Monoisotopic Mass: 439.19948765
SMILES and InChIs

SMILES:
CC(C)(CCC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC=O
Canonical SMILES:
O=COC(CCC[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)(C)C
InChI:
InChI=1S/C25H29NO6/c1-25(2,32-16-27)13-7-8-17(14-23(28)29)26-24(30)31-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22H,7-8,13-15H2,1-2H3,(H,26,30)(H,28,29)/t17-/m0/s1
InChIKey:
NYPAWFPKWWOXLX-KRWDZBQOSA-N

Cite this record

CBID:298028 http://www.chembase.cn/molecule-298028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-7-(formyloxy)-7-methyloctanoic acid
IUPAC Traditional name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-7-(formyloxy)-7-methyloctanoic acid
Synonyms
(S)-3-(Fmoc-amino)adipic acid 6-tert-butyl ester
Fmoc-beta-Homoglu(OtBu)-OH
N-Fmoc-L-beta-homoglutamic acid 6-tert-butyl ester
N-Fmoc-L-β-高谷氨酸 6-叔丁基酯
CAS Number
203854-49-3
MDL Number
MFCD01863053
Beilstein Number
8019724
PubChem SID
180683559
PubChem CID
73995309

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.291461  H Acceptors
H Donor LogD (pH = 5.5) 2.96216 
LogD (pH = 7.4) 1.225506  Log P 4.1947002 
Molar Refractivity 118.5741 cm3 Polarizability 47.653187 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-120°C expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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