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162536-84-7 molecular structure
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(2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate

ChemBase ID: 287214
Molecular Formular: C25H33NO7
Molecular Mass: 459.53202
Monoisotopic Mass: 459.2257024
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

Cite this record

CBID:287214 http://www.chembase.cn/molecule-287214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate
IUPAC Traditional name
(2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoate
Synonyms
(S)-(2S,3R)-3,4-Dihydroxybutan-2-yl 3-(4-(benzyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoate
CAS Number
162536-84-7
MDL Number
MFCD04035566
PubChem SID
180672745
PubChem CID
71463653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD127489 Please log in.
Data Source Data ID
PubChem 71463653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.958241  H Acceptors
H Donor LogD (pH = 5.5) 3.3785465 
LogD (pH = 7.4) 3.3785453  Log P 3.3785465 
Molar Refractivity 122.5078 cm3 Polarizability 48.46527 Å3
Polar Surface Area 114.32 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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