An official website of the United States government

Glyco-amino-acid

PubChem CID
139039902
Structure
Glyco-amino-acid_small.png
Glyco-amino-acid__Crystal_Structure.png
Molecular Formula
Synonyms
Glyco-amino-acid
Molecular Weight
903.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
  • Create:
    2019-10-03
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Glyco-amino-acid.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Sridhar, Perali Ramu; Ashalu, K. Chinna; Chandrasekaran, S.. Efficient methodology for the synthesis of 2-C-branched glyco-amino acids by ring opening of 1,2-cyclopropanecarboxylated sugars.. Organic letters 2004;6(11):1777-1779. DOI: 10.1021/ol049467v
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21 1
Hall space group symbol
P 2yb
Space group number
4
a
7.202 Å
b
19.885 Å
c
17.540 Å
α
90.00 °
β
93.671 °
γ
90.00 °
Z
2
Z'
1
Residual factor
0.0873
Component
1 x CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1[C@@H](C(=O)OC)NC(=O)N[C@@H]([C@@H]1[C@@H](OC)O[C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)C)C(=O)OC)OCc1ccccc1)OCc1ccccc1 (CID 139039903)
Component
1 x O (Water)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-2-[[(1S)-2-methoxy-1-[(2S,3S,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]-2-oxoethyl]carbamoylamino]-2-[(2S,3S,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate;hydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C49H60N2O13.H2O/c1-31-41(59-27-33-19-11-7-12-20-33)43(61-29-35-23-15-9-16-24-35)37(47(57-5)63-31)39(45(52)55-3)50-49(54)51-40(46(53)56-4)38-44(62-30-36-25-17-10-18-26-36)42(32(2)64-48(38)58-6)60-28-34-21-13-8-14-22-34;/h7-26,31-32,37-44,47-48H,27-30H2,1-6H3,(H2,50,51,54);1H2/t31-,32-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-;/m0./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

LOSSZXWYIAZIOM-RYSXMZINSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC)[C@@H](C(=O)OC)NC(=O)N[C@@H]([C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC)C)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)OC)OCC5=CC=CC=C5)OCC6=CC=CC=C6.O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C49H62N2O14
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
903.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
902.42010466 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
902.42010466 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
169 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
65
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1280
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
12
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Literature

5.1 Chemical Co-Occurrences in Literature

5.2 Chemical-Gene Co-Occurrences in Literature

5.3 Chemical-Disease Co-Occurrences in Literature

6 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
CONTENTS