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124937-52-6 molecular structure
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bis{2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl} (2R,3R)-2,3-dihydroxybutanedioate

ChemBase ID: 796911
Molecular Formular: C48H64N2O6
Molecular Mass: 765.03156
Monoisotopic Mass: 764.47643778
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

Cite this record

CBID:796911 http://www.chembase.cn/molecule-796911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis{2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl} (2R,3R)-2,3-dihydroxybutanedioate
IUPAC Traditional name
bis{2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenyl} (2R,3R)-2,3-dihydroxybutanedioate
Synonyms
(R)-2-(3-(DiisopropylaMino)-1-phenylpropyl)-4-Methylphenol 2,3-dihydroxysuccinate
CAS Number
124937-52-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4901 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4901 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.358733  H Acceptors
H Donor LogD (pH = 5.5) 3.1068006 
LogD (pH = 7.4) 3.9800858  Log P 9.53978 
Molar Refractivity 227.1434 cm3 Polarizability 88.80557 Å3
Polar Surface Area 99.54 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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