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162558-25-0 molecular structure
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(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38603
Molecular Formular: C23H26N2O6
Molecular Mass: 426.46234
Monoisotopic Mass: 426.17908656
SMILES and InChIs

SMILES:
[C@H](CNC(=O)OC(C)(C)C)(NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Canonical SMILES:
O=C(N[C@@H](C(=O)O)CNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H26N2O6/c1-23(2,3)31-21(28)24-12-19(20(26)27)25-22(29)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m1/s1
InChIKey:
PKAUMAVONPSDRW-LJQANCHMSA-N

Cite this record

CBID:38603 http://www.chembase.cn/molecule-38603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
3-[(tert-Butoxycarbonyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine
(2S)-3-{(tert-Butoxycarbonyl)amino]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
3-[(tert-Butoxycarbonyl)amino]-L-alanine, N-FMOC protected
Fmoc-(N-beta-Boc)-D-alpha,beta-diaminopropionic acid
CAS Number
162558-25-0
MDL Number
MFCD00235896
MFCD00798648
PubChem SID
161001910
PubChem CID
17040127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17040127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7483203  H Acceptors
H Donor LogD (pH = 5.5) 1.6315018 
LogD (pH = 7.4) 0.09826686  Log P 3.3836226 
Molar Refractivity 112.6513 cm3 Polarizability 45.11712 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon 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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