Home > Compound List > Compound details
104371-51-9 molecular structure
click picture or here to close

methyl (2R)-2-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoate

ChemBase ID: 161382
Molecular Formular: C26H31NO8
Molecular Mass: 485.52624
Monoisotopic Mass: 485.20496696
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)C)O[C@H](C)C(=O)OC
Canonical SMILES:
COC(=O)[C@H](O[C@H]1[C@@H]2OC(OC[C@H]2O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C26H31NO8/c1-16(24(29)30-3)33-23-21(27-17(2)28)26(31-14-18-10-6-4-7-11-18)34-20-15-32-25(35-22(20)23)19-12-8-5-9-13-19/h4-13,16,20-23,25-26H,14-15H2,1-3H3,(H,27,28)/t16-,20-,21-,22-,23-,25?,26+/m1/s1
InChIKey:
ZDYOCWILIJFUOR-GORWESQLSA-N

Cite this record

CBID:161382 http://www.chembase.cn/molecule-161382.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R)-2-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoate
IUPAC Traditional name
methyl (2R)-2-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoate
Synonyms
N-Acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-α-muramic Acid Methyl Ester
[3(R)]-Phenylmethyl 2-(Acetylamino)-2-deoxy-3-O-(2-methoxy-1-methyl-2-oxoethyl)-4,6-O-(phenylmethylene)-α-D-glucopyranoside
Benzyl N-Acetyl-4,6-O-benzylidene-α-D-muramic Acid Methyl Ester
CAS Number
104371-51-9
PubChem SID
162255517
PubChem CID
71313760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B223270 external link Add to cart
PubChem 71313760 external link
Data Source Data ID Price
TRC
B223270 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.477998  H Acceptors
H Donor LogD (pH = 5.5) 3.1478722 
LogD (pH = 7.4) 3.1478693  Log P 3.1478727 
Molar Refractivity 123.3709 cm3 Polarizability 49.73093 Å3
Polar Surface Area 101.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
205-206°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B223270 external link
The N-acetyl derivative of muramic acid is an amino sugar found in peptidoglycan, the main skeletal component of both Gram positive and Gram negative bacterial cell wall.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • J. Biol. Chem., 194, 885, 1952; Ann. NY Acad. Sci., 235, 29-51 (1974)
  • • J. Am. Chem. Soc., 28, 2983 (1963)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle