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(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-dimethylpentanoic acid
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ChemBase ID:
38665
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Molecular Formular:
C22H25NO4
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Molecular Mass:
367.4382
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Monoisotopic Mass:
367.17835829
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SMILES and InChIs
SMILES:
[C@@H](CC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@@H](C(=O)O)CC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C22H25NO4/c1-22(2,3)12-19(20(24)25)23-21(26)27-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1
InChIKey:
RPLVCXKSSXJFDS-LJQANCHMSA-N
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Cite this record
CBID:38665 http://www.chembase.cn/molecule-38665.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-dimethylpentanoic acid
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IUPAC Traditional name
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(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-dimethylpentanoic acid
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Synonyms
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Fmoc-beta-t-butyl-D-alanine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.9596512
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.0512178
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LogD (pH = 7.4)
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1.4177206
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Log P
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4.5994744
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Molar Refractivity
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102.7258 cm3
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Polarizability
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41.36471 Å3
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Polar Surface Area
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75.63 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent