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bis{2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl} (2R,3R)-2,3-dihydroxybutanedioate
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ChemBase ID:
796911
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Molecular Formular:
C48H64N2O6
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Molecular Mass:
765.03156
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Monoisotopic Mass:
764.47643778
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SMILES and InChIs
SMILES:
O=C([C@@H]([C@H](C(=O)Oc1c(cc(cc1)C)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)O)O)Oc1c(cc(cc1)C)[C@H](CCN(C(C)C)C(C)C)c1ccccc1
Canonical SMILES:
O=C([C@@H]([C@H](C(=O)Oc1ccc(cc1[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)C)O)O)Oc1ccc(cc1[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)C
InChI:
InChI=1S/C48H64N2O6/c1-31(2)49(32(3)4)27-25-39(37-17-13-11-14-18-37)41-29-35(9)21-23-43(41)55-47(53)45(51)46(52)48(54)56-44-24-22-36(10)30-42(44)40(38-19-15-12-16-20-38)26-28-50(33(5)6)34(7)8/h11-24,29-34,39-40,45-46,51-52H,25-28H2,1-10H3/t39-,40-,45-,46-/m1/s1
InChIKey:
GRNFAWBINXBXHT-RSHUKEBTSA-N
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Cite this record
CBID:796911 http://www.chembase.cn/molecule-796911.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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bis{2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl} (2R,3R)-2,3-dihydroxybutanedioate
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IUPAC Traditional name
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bis{2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenyl} (2R,3R)-2,3-dihydroxybutanedioate
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Synonyms
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(R)-2-(3-(DiisopropylaMino)-1-phenylpropyl)-4-Methylphenol 2,3-dihydroxysuccinate
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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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11.358733
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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3.1068006
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LogD (pH = 7.4)
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3.9800858
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Log P
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9.53978
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Molar Refractivity
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227.1434 cm3
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Polarizability
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88.80557 Å3
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Polar Surface Area
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99.54 Å2
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Rotatable Bonds
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21
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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97%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent