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(2R)-3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
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ChemBase ID:
39062
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Molecular Formular:
C29H30N2O6
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Molecular Mass:
502.5583
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Monoisotopic Mass:
502.21038669
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SMILES and InChIs
SMILES:
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)30-19-14-12-18(13-15-19)16-25(26(32)33)31-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m1/s1
InChIKey:
KVUAOWDVYMUKPE-RUZDIDTESA-N
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Cite this record
CBID:39062 http://www.chembase.cn/molecule-39062.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
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IUPAC Traditional name
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(2R)-3-{4-[(tert-butoxycarbonyl)amino]phenyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
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Synonyms
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Fmoc-4-(Boc-amino)-D-phenylalanine
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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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3.5497115
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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3.6687698
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LogD (pH = 7.4)
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2.2526686
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Log P
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5.6126046
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Molar Refractivity
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139.4883 cm3
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Polarizability
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54.68242 Å3
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Polar Surface Area
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113.96 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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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