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196404-55-4 molecular structure
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(4S,5R)-3-[(tert-butoxy)carbonyl]-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

ChemBase ID: 796509
Molecular Formular: C22H25NO6
Molecular Mass: 399.437
Monoisotopic Mass: 399.16818753
SMILES and InChIs

SMILES:
O1C(N([C@H]([C@@H]1C(=O)O)c1ccccc1)C(=O)OC(C)(C)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C1O[C@H]([C@@H](N1C(=O)OC(C)(C)C)c1ccccc1)C(=O)O
InChI:
InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
InChIKey:
MSVWUXLRSKRKFZ-PAMZHZACSA-N

Cite this record

CBID:796509 http://www.chembase.cn/molecule-796509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5R)-3-[(tert-butoxy)carbonyl]-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
IUPAC Traditional name
(4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
Synonyms
(4S,5R)-3-(tert-Butoxycarbonyl)-2-(4-Methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid
CAS Number
196404-55-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3153 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3153 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6175127  H Acceptors
H Donor LogD (pH = 5.5) 2.3602128 
LogD (pH = 7.4) 0.90182596  Log P 4.2386737 
Molar Refractivity 104.6891 cm3 Polarizability 41.410305 Å3
Polar Surface Area 85.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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

INTERNET

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