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160067-63-0 molecular structure
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(2S)-3-{[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 158916
Molecular Formular: C32H36N2O13
Molecular Mass: 656.63384
Monoisotopic Mass: 656.22173922
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(c1c2cccc1)COC(=O)N[C@@H](CO[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)C(=O)O
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](OC[C@@H](C(=O)O)NC(=O)OCC2c3ccccc3c3c2cccc3)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C32H36N2O13/c1-16(35)33-27-29(46-19(4)38)28(45-18(3)37)26(15-42-17(2)36)47-31(27)43-14-25(30(39)40)34-32(41)44-13-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-29,31H,13-15H2,1-4H3,(H,33,35)(H,34,41)(H,39,40)/t25-,26+,27+,28+,29+,31+/m0/s1
InChIKey:
ORICVOOXZDVFIP-ILRBKQRBSA-N

Cite this record

CBID:158916 http://www.chembase.cn/molecule-158916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-{[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-{[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-L-serine
FmocSer(Ac3-β-D-GlcNAc)-OH
O-(2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosyl)-N-(fluoren-9-yl-methoxycarbonyl)-L-serine
O-(2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosyl)-N-Fmoc-L-serine
CAS Number
160067-63-0
PubChem SID
162253051
PubChem CID
11114983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A158378 external link Add to cart
PubChem 11114983 external link
Data Source Data ID Price
TRC
A158378 external link Add to cart Please log in.
Data Source Data ID
PubChem 11114983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3809648  H Acceptors
H Donor LogD (pH = 5.5) -0.84287906 
LogD (pH = 7.4) -2.1447508  Log P 1.2629125 
Molar Refractivity 157.0899 cm3 Polarizability 64.13853 Å3
Polar Surface Area 202.09 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
241-243°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A158378 external link
A building block for solid phase glycopeptide assembly.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vargas-Berenguel, A., et al.: J. Chem. Soc. Perkin Trans., 1, 2615 (1994)
  • • Lin, H., et al.: Chem. Biol., 11, 1635 (1994)
  • • Schlummer, S., et al.: ChemBioChem., 7, 88 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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