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288617-75-4 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyldec-9-enoic acid

ChemBase ID: 294713
Molecular Formular: C26H31NO4
Molecular Mass: 421.52864
Monoisotopic Mass: 421.22530848
SMILES and InChIs

SMILES:
C=CCCCCCC[C@](C)(NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Canonical SMILES:
C=CCCCCCC[C@@](C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
InChI:
InChI=1S/C26H31NO4/c1-3-4-5-6-7-12-17-26(2,24(28)29)27-25(30)31-18-23-21-15-10-8-13-19(21)20-14-9-11-16-22(20)23/h3,8-11,13-16,23H,1,4-7,12,17-18H2,2H3,(H,27,30)(H,28,29)/t26-/m0/s1
InChIKey:
MADFVGMQNXRFAF-SANMLTNESA-N

Cite this record

CBID:294713 http://www.chembase.cn/molecule-294713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyldec-9-enoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyldec-9-enoic acid
Synonyms
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methyldec-9-enoic acid
CAS Number
288617-75-4
MDL Number
MFCD12925760
PubChem SID
180680244
PubChem CID
45489834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD240712 Please log in.
Data Source Data ID
PubChem 45489834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.966985  H Acceptors
H Donor LogD (pH = 5.5) 4.8228254 
LogD (pH = 7.4) 3.1863298  Log P 6.3640294 
Molar Refractivity 121.4645 cm3 Polarizability 48.502567 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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