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(2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate
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ChemBase ID:
287214
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Molecular Formular:
C25H33NO7
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Molecular Mass:
459.53202
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Monoisotopic Mass:
459.2257024
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SMILES and InChIs
SMILES:
O=C(O[C@H]([C@H](O)CO)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc2ccccc2)cc1
Canonical SMILES:
OC[C@H]([C@@H](OC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C)C)O
InChI:
InChI=1S/C25H33NO7/c1-17(22(28)15-27)32-23(29)21(26-24(30)33-25(2,3)4)14-18-10-12-20(13-11-18)31-16-19-8-6-5-7-9-19/h5-13,17,21-22,27-28H,14-16H2,1-4H3,(H,26,30)/t17-,21?,22+/m0/s1
InChIKey:
LGJUQORSIRVXFT-QNGGVGCWSA-N
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Cite this record
CBID:287214 http://www.chembase.cn/molecule-287214.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate
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IUPAC Traditional name
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(2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoate
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Synonyms
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(S)-(2S,3R)-3,4-Dihydroxybutan-2-yl 3-(4-(benzyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoate
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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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12.958241
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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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3.3785465
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LogD (pH = 7.4)
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3.3785453
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Log P
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3.3785465
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Molar Refractivity
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122.5078 cm3
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Polarizability
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48.46527 Å3
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Polar Surface Area
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114.32 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent