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pentafluorophenyl (2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate
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ChemBase ID:
157872
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Molecular Formular:
C29H26F5NO5
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Molecular Mass:
563.512456
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Monoisotopic Mass:
563.17311404
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SMILES and InChIs
SMILES:
C[C@H]([C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2)OC(C)(C)C
Canonical SMILES:
O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)[C@H](OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C29H26F5NO5/c1-14(40-29(2,3)4)25(27(36)39-26-23(33)21(31)20(30)22(32)24(26)34)35-28(37)38-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19,25H,13H2,1-4H3,(H,35,37)/t14-,25+/m1/s1
InChIKey:
BHUUPIXJXWQAMT-PWECECGKSA-N
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Cite this record
CBID:157872 http://www.chembase.cn/molecule-157872.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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pentafluorophenyl (2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate
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IUPAC Traditional name
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pentafluorophenyl (2S,3R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoate
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Synonyms
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Fmoc-O-tert-butyl-L-threonine pentafluorophenyl ester
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Fmoc-Thr(tBu)-OPfp
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Fmoc-O-叔丁基-L-苏氨酸五氟苯酯
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CAS Number
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MDL Number
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Beilstein 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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10.636736
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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6.629428
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LogD (pH = 7.4)
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6.6292076
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Log P
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6.6294303
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Molar Refractivity
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134.7251 cm3
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Polarizability
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52.249813 Å3
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Polar Surface Area
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73.86 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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PATENTS
PATENTS
PubChem Patent
Google Patent